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CHEMDIV-ZINC06772777

 MMsINC code: MMs01020378
Type: Neutral
Formula: C20H21ClN4O2
SMILES:   Clc1ccccc1-n1nc(c2c1nc(cc2C(=O)NCC1OCCC1)C)C
InChI:   InChI=1/C20H21ClN4O2/c1-12-10-15(20(26)22-11-14-6-5-9-27-14)18-13(2)24-25(19(18)23-12)17-8-4-3-7-16(17)21/h3-4,7-8,10,14H,5-6,9,11H2,1-2H3,(H,22,26)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=103.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.867 g/mol  logS: -5.56661  SlogP: 3.59954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352486  Sterimol/B1: 1.969  Sterimol/B2: 3.25307  Sterimol/B3: 4.1151
  Sterimol/B4: 9.13609  Sterimol/L: 19.2962 
 
 Surface and Volume Properties
  Accessible surface: 653.965  Positive charged surface: 410.685  Negative charged surface: 238.163  Volume: 358.125
  Hydrophobic surface: 601.652  Hydrophilic surface: 52.313
 
 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.