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COMGENEX-ZINC06733766

 MMsINC code: MMs01196571
Type: Neutral
Formula: C23H29ClN2O2
SMILES:   Clc1ccc(cc1)CN(C(=O)c1ccc(cc1)CC)CCCN1CCOCC1
InChI:   InChI=1/C23H29ClN2O2/c1-2-19-4-8-21(9-5-19)23(27)26(18-20-6-10-22(24)11-7-20)13-3-12-25-14-16-28-17-15-25/h4-11H,2-3,12-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.95 g/mol  logS: -5.30749  SlogP: 4.53347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115071  Sterimol/B1: 2.44606  Sterimol/B2: 3.88297  Sterimol/B3: 4.44016
  Sterimol/B4: 12.3274  Sterimol/L: 16.4961 
 
 Surface and Volume Properties
  Accessible surface: 697.07  Positive charged surface: 451.793  Negative charged surface: 245.278  Volume: 399.5
  Hydrophobic surface: 626.581  Hydrophilic surface: 70.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01196572
COMGENEX-ZINC06733766