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PUBCHEM-ZINC04037684

 MMsINC code: MMs03087933
Type: Neutral
Formula: C24H19ClN4O3
SMILES:   Clc1cc(-c2n[nH]c3c2C(N(Cc2cccnc2)C3=O)c2cc(O)ccc2)c(O)cc1C
InChI:   InChI=1/C24H19ClN4O3/c1-13-8-19(31)17(10-18(13)25)21-20-22(28-27-21)24(32)29(12-14-4-3-7-26-11-14)23(20)15-5-2-6-16(30)9-15/h2-11,23,30-31H,12H2,1H3,(H,27,28)/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=118.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.894 g/mol  logS: -4.98008  SlogP: 4.95202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144969  Sterimol/B1: 4.42216  Sterimol/B2: 4.54207  Sterimol/B3: 4.55406
  Sterimol/B4: 7.15105  Sterimol/L: 15.9566 
 
 Surface and Volume Properties
  Accessible surface: 631.125  Positive charged surface: 379.857  Negative charged surface: 251.269  Volume: 397
  Hydrophobic surface: 420.742  Hydrophilic surface: 210.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.