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NCID-ZINC05011513

 MMsINC code: MMs02427747
Type: Ionized
Formula: C21H25N7O6-2
SMILES:   O=C1NC(=NC=2NCC(N(C1=2)CC)CNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(
=O)[O-])N
InChI:   InChI=1/C21H27N7O6/c1-2-28-13(10-24-17-16(28)19(32)27-21(22)26-17)9-23-12-5-3-11(4-6-12)18(31)25-14(20(33)34)7-8-15(29)30/h3-6,13-14,23H,2,7-10H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/p-2/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.474 g/mol  logS: -3.5082  SlogP: -3.6158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111241  Sterimol/B1: 2.80159  Sterimol/B2: 3.02825  Sterimol/B3: 6.64612
  Sterimol/B4: 8.49685  Sterimol/L: 16.9364 
 
 Surface and Volume Properties
  Accessible surface: 755.445  Positive charged surface: 471.643  Negative charged surface: 283.803  Volume: 418.875
  Hydrophobic surface: 308.827  Hydrophilic surface: 446.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02427746
NCID-ZINC05011513