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IBS-ZINC02232872

 MMsINC code: MMs01810912
Type: Neutral
Formula: C22H21ClN4
SMILES:   Clc1ccc(cc1)-c1c2n(nc1)C(Nc1ccc(cc1)C(C)C)=CC(=N2)C
InChI:   InChI=1/C22H21ClN4/c1-14(2)16-6-10-19(11-7-16)26-21-12-15(3)25-22-20(13-24-27(21)22)17-4-8-18(23)9-5-17/h4-14,26H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.891 g/mol  logS: -7.52119  SlogP: 6.3434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10101  Sterimol/B1: 2.12086  Sterimol/B2: 2.70412  Sterimol/B3: 5.05005
  Sterimol/B4: 9.17304  Sterimol/L: 17.716 
 
 Surface and Volume Properties
  Accessible surface: 662.597  Positive charged surface: 386.7  Negative charged surface: 275.897  Volume: 366
  Hydrophobic surface: 581.606  Hydrophilic surface: 80.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.