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PUBCHEM-ZINC03687537

 MMsINC code: MMs03042090
Type: Neutral
Formula: C24H22Cl2N2
SMILES:   Clc1c2c([nH]c(-c3ccc(cc3)-c3ccccc3)c2CCCCN)cc(Cl)c1
InChI:   InChI=1/C24H22Cl2N2/c25-19-14-21(26)23-20(8-4-5-13-27)24(28-22(23)15-19)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-3,6-7,9-12,14-15,28H,4-5,8,13,27H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.36 g/mol  logS: -8.09485  SlogP: 7.09007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784789  Sterimol/B1: 3.43963  Sterimol/B2: 3.50232  Sterimol/B3: 5.76425
  Sterimol/B4: 7.77759  Sterimol/L: 18.7111 
 
 Surface and Volume Properties
  Accessible surface: 686.916  Positive charged surface: 349.857  Negative charged surface: 320.945  Volume: 392.125
  Hydrophobic surface: 597.266  Hydrophilic surface: 89.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03042091
PUBCHEM-ZINC03687537