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IBS-ZINC02237123

 MMsINC code: MMs01812107
Type: Neutral
Formula: C25H19Cl2N3O2
SMILES:   Clc1cc(ccc1Cl)C1N(CCc2ccccc2)C(=O)c2n[nH]c(c12)-c1ccccc1O
InChI:   InChI=1/C25H19Cl2N3O2/c26-18-11-10-16(14-19(18)27)24-21-22(17-8-4-5-9-20(17)31)28-29-23(21)25(32)30(24)13-12-15-6-2-1-3-7-15/h1-11,14,24,31H,12-13H2,(H,28,29)/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=141.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.352 g/mol  logS: -7.23546  SlogP: 5.97247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11433  Sterimol/B1: 3.43296  Sterimol/B2: 5.88488  Sterimol/B3: 6.09958
  Sterimol/B4: 6.41801  Sterimol/L: 17.3139 
 
 Surface and Volume Properties
  Accessible surface: 683.224  Positive charged surface: 333.216  Negative charged surface: 350.008  Volume: 414
  Hydrophobic surface: 541.513  Hydrophilic surface: 141.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.