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NCID-ZINC05106541

MMsINC code: MMs02442504

Type: Neutral
Formula: C21H23N7O6
SMILES:   O=C1NC(=Nc2ncc(nc12)CNc1ccc(cc1)CCC(=O)NC(CCC(O)=O)C(O)=O)N
InChI:   InChI=1/C21H23N7O6/c22-21-27-18-17(19(32)28-21)25-13(10-24-18)9-23-12-4-1-11(2-5-12)3-7-15(29)26-14(20(33)34)6-8-16(30)31/h1-2,4-5,10,14,23H,3,6-9H2,(H,26,29)(H,30,31)(H,33,34)(H3,22,24,27,28,32)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.7827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.458 g/mol  logS: -1.96873  SlogP: 0.41147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029151  Sterimol/B1: 2.27125  Sterimol/B2: 3.56699  Sterimol/B3: 5.73146
  Sterimol/B4: 6.91086  Sterimol/L: 23.578 
 
 Surface and Volume Properties
  Accessible surface: 781.754  Positive charged surface: 504.956  Negative charged surface: 276.798  Volume: 409.375
  Hydrophobic surface: 322.188  Hydrophilic surface: 459.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs02442505
NCID-ZINC05106541