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ASINEX-ZINC04453262

 MMsINC code: MMs00337213
Type: Neutral
Formula: C22H21ClN4O2
SMILES:   Clc1cc(N2C(=O)C(N3CCC(CC3)c3[nH]c4c(n3)cccc4)CC2=O)ccc1
InChI:   InChI=1/C22H21ClN4O2/c23-15-4-3-5-16(12-15)27-20(28)13-19(22(27)29)26-10-8-14(9-11-26)21-24-17-6-1-2-7-18(17)25-21/h1-7,12,14,19H,8-11,13H2,(H,24,25)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=79.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.889 g/mol  logS: -5.03906  SlogP: 3.7278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752378  Sterimol/B1: 3.22667  Sterimol/B2: 4.61246  Sterimol/B3: 5.32005
  Sterimol/B4: 5.55433  Sterimol/L: 18.8828 
 
 Surface and Volume Properties
  Accessible surface: 661.246  Positive charged surface: 361.902  Negative charged surface: 299.344  Volume: 376.625
  Hydrophobic surface: 559.579  Hydrophilic surface: 101.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.