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CHEMBRIDGE-ZINC01203195

 MMsINC code: MMs00687128
Type: Neutral
Formula: C24H24ClN3O2
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)N1CCN(CC1)C\C=C\c1ccccc1
InChI:   InChI=1/C24H24ClN3O2/c1-18-22(23(26-30-18)20-11-5-6-12-21(20)25)24(29)28-16-14-27(15-17-28)13-7-10-19-8-3-2-4-9-19/h2-12H,13-17H2,1H3/b10-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.928 g/mol  logS: -5.83468  SlogP: 4.77462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172738  Sterimol/B1: 2.0896  Sterimol/B2: 4.64412  Sterimol/B3: 5.82501
  Sterimol/B4: 10.3592  Sterimol/L: 16.5853 
 
 Surface and Volume Properties
  Accessible surface: 692.213  Positive charged surface: 380.764  Negative charged surface: 311.449  Volume: 405.375
  Hydrophobic surface: 633.862  Hydrophilic surface: 58.351
 
 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


MMs00687129
CHEMBRIDGE-ZINC01203195