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COMGENEX-ZINC04420510

 MMsINC code: MMs01138014
Type: Neutral
Formula: C23H26ClN3O
SMILES:   Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCN(C)C)-c1ccc(cc1)C
InChI:   InChI=1/C23H26ClN3O/c1-16-5-11-20(12-6-16)27-17(2)21(23(28)25-13-14-26(3)4)15-22(27)18-7-9-19(24)10-8-18/h5-12,15H,13-14H2,1-4H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.934 g/mol  logS: -5.50677  SlogP: 4.70594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318124  Sterimol/B1: 2.88433  Sterimol/B2: 3.38227  Sterimol/B3: 3.39072
  Sterimol/B4: 9.73557  Sterimol/L: 19.3888 
 
 Surface and Volume Properties
  Accessible surface: 701.846  Positive charged surface: 447.783  Negative charged surface: 254.063  Volume: 395
  Hydrophobic surface: 652.237  Hydrophilic surface: 49.609
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01138015
COMGENEX-ZINC04420510