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NCID-ZINC05385957

 MMsINC code: MMs02457528
Type: Neutral
Formula: C21H25N7O8
SMILES:   O=C1NC(=NC=2NCC(N(C1=2)CC(O)=O)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)
C(O)=O)N
InChI:   InChI=1/C21H25N7O8/c22-21-26-17-16(19(34)27-21)28(9-15(31)32)12(8-24-17)7-23-11-3-1-10(2-4-11)18(33)25-13(20(35)36)5-6-14(29)30/h1-4,12-13,23H,5-9H2,(H,25,33)(H,29,30)(H,31,32)(H,35,36)(H4,22,24,26,27,34)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.472 g/mol  logS: -2.65593  SlogP: -1.8817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111426  Sterimol/B1: 2.48666  Sterimol/B2: 3.40707  Sterimol/B3: 7.11199
  Sterimol/B4: 7.23066  Sterimol/L: 18.9442 
 
 Surface and Volume Properties
  Accessible surface: 775.287  Positive charged surface: 503.254  Negative charged surface: 272.033  Volume: 428.125
  Hydrophobic surface: 271.922  Hydrophilic surface: 503.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 11  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02457529
NCID-ZINC05385957