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COMGENEX-ZINC06724523

 MMsINC code: MMs01195144
Type: Neutral
Formula: C24H26ClN3O
SMILES:   Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCN1CCCC1)-c1ccccc1
InChI:   InChI=1/C24H26ClN3O/c1-18-22(24(29)26-13-16-27-14-5-6-15-27)17-23(19-9-11-20(25)12-10-19)28(18)21-7-3-2-4-8-21/h2-4,7-12,17H,5-6,13-16H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.945 g/mol  logS: -5.58523  SlogP: 4.93172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313266  Sterimol/B1: 1.969  Sterimol/B2: 3.0906  Sterimol/B3: 3.65669
  Sterimol/B4: 10.4154  Sterimol/L: 19.1575 
 
 Surface and Volume Properties
  Accessible surface: 708.897  Positive charged surface: 436.659  Negative charged surface: 272.237  Volume: 405.5
  Hydrophobic surface: 661.593  Hydrophilic surface: 47.304
 
 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


MMs01195145
COMGENEX-ZINC06724523