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CHEMBRIDGE-ZINC00795530

 MMsINC code: MMs00644566
Type: Neutral
Formula: C18H21ClN4O3
SMILES:   Clc1ccc(cc1)CN1C(=O)C(N(CC(O)Cn2ccnc2)C1=O)(C)C
InChI:   InChI=1/C18H21ClN4O3/c1-18(2)16(25)22(9-13-3-5-14(19)6-4-13)17(26)23(18)11-15(24)10-21-8-7-20-12-21/h3-8,12,15,24H,9-11H2,1-2H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=39.6532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.844 g/mol  logS: -3.17514  SlogP: 2.6732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170092  Sterimol/B1: 2.04431  Sterimol/B2: 3.78613  Sterimol/B3: 4.33329
  Sterimol/B4: 10.2596  Sterimol/L: 14.0719 
 
 Surface and Volume Properties
  Accessible surface: 613.893  Positive charged surface: 372.772  Negative charged surface: 241.121  Volume: 347.375
  Hydrophobic surface: 468.057  Hydrophilic surface: 145.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.