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ENAMINE-ZINC06589035

 MMsINC code: MMs01680052
Type: Neutral
Formula: C23H21ClN4O2
SMILES:   Clc1ccccc1-c1oc(nn1)CN(C(=O)CCc1c2c([nH]c1)cccc2)C1CC1
InChI:   InChI=1/C23H21ClN4O2/c24-19-7-3-1-6-18(19)23-27-26-21(30-23)14-28(16-10-11-16)22(29)12-9-15-13-25-20-8-4-2-5-17(15)20/h1-8,13,16,25H,9-12,14H2

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Potential Energy
Epot(MMFF94)=87.8662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.9 g/mol  logS: -6.51173  SlogP: 5.26147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129593  Sterimol/B1: 2.79572  Sterimol/B2: 2.85171  Sterimol/B3: 6.03563
  Sterimol/B4: 9.5317  Sterimol/L: 16.8307 
 
 Surface and Volume Properties
  Accessible surface: 690.721  Positive charged surface: 383.88  Negative charged surface: 302.122  Volume: 392.75
  Hydrophobic surface: 533.6  Hydrophilic surface: 157.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.