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IBS-ZINC02267573

 MMsINC code: MMs01819259
Type: Neutral
Formula: C18H22ClN5O4
SMILES:   Clc1ccc(cc1)CN1C(=O)c2n(C)c(nc2N(C)C1=O)NC(CCO)CO
InChI:   InChI=1/C18H22ClN5O4/c1-22-14-15(21-17(22)20-13(10-26)7-8-25)23(2)18(28)24(16(14)27)9-11-3-5-12(19)6-4-11/h3-6,13,25-26H,7-10H2,1-2H3,(H,20,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.54279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.858 g/mol  logS: -3.38541  SlogP: 2.0665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117597  Sterimol/B1: 1.969  Sterimol/B2: 3.29758  Sterimol/B3: 5.7178
  Sterimol/B4: 8.02777  Sterimol/L: 18.1601 
 
 Surface and Volume Properties
  Accessible surface: 659.345  Positive charged surface: 458.834  Negative charged surface: 200.511  Volume: 363.25
  Hydrophobic surface: 478.911  Hydrophilic surface: 180.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.