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COMGENEX-ZINC05091121

 MMsINC code: MMs01173546
Type: Neutral
Formula: C24H31N3O
SMILES:   O=C(N(CC1CCNCC1)C\C(=C/c1ccccc1)\C)NCc1ccccc1
InChI:   InChI=1/C24H31N3O/c1-20(16-21-8-4-2-5-9-21)18-27(19-23-12-14-25-15-13-23)24(28)26-17-22-10-6-3-7-11-22/h2-11,16,23,25H,12-15,17-19H2,1H3,(H,26,28)/b20-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.532 g/mol  logS: -3.95256  SlogP: 4.5677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860275  Sterimol/B1: 3.08474  Sterimol/B2: 4.56811  Sterimol/B3: 4.61387
  Sterimol/B4: 7.61813  Sterimol/L: 17.3654 
 
 Surface and Volume Properties
  Accessible surface: 675.55  Positive charged surface: 461.062  Negative charged surface: 214.488  Volume: 399
  Hydrophobic surface: 614.967  Hydrophilic surface: 60.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01173547
COMGENEX-ZINC05091121