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PUBCHEM-ZINC00646484

 MMsINC code: MMs02719822
Type: Neutral
Formula: C25H21ClN6O2
SMILES:   Clc1ccccc1-c1nc2n(n1)C(C(C(=O)Nc1ccccc1OC)=C(N2)C)c1cccnc1
InChI:   InChI=1/C25H21ClN6O2/c1-15-21(24(33)29-19-11-5-6-12-20(19)34-2)22(16-8-7-13-27-14-16)32-25(28-15)30-23(31-32)17-9-3-4-10-18(17)26/h3-14,22H,1-2H3,(H,29,33)(H,28,30,31)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.936 g/mol  logS: -6.98927  SlogP: 5.0252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928696  Sterimol/B1: 2.24104  Sterimol/B2: 4.68625  Sterimol/B3: 4.83832
  Sterimol/B4: 9.11572  Sterimol/L: 19.9395 
 
 Surface and Volume Properties
  Accessible surface: 728.068  Positive charged surface: 444.828  Negative charged surface: 283.24  Volume: 430.375
  Hydrophobic surface: 631.689  Hydrophilic surface: 96.379
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.