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COMGENEX-ZINC00746634

 MMsINC code: MMs01127148
Type: Neutral
Formula: C25H31N3O2
SMILES:   O=C(NC(C)c1ccccc1)c1cc(NC(=O)C2CCCC2)ccc1N1CCCC1
InChI:   InChI=1/C25H31N3O2/c1-18(19-9-3-2-4-10-19)26-25(30)22-17-21(27-24(29)20-11-5-6-12-20)13-14-23(22)28-15-7-8-16-28/h2-4,9-10,13-14,17-18,20H,5-8,11-12,15-16H2,1H3,(H,26,30)(H,27,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -5.6473  SlogP: 5.002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740384  Sterimol/B1: 1.969  Sterimol/B2: 5.53896  Sterimol/B3: 6.44276
  Sterimol/B4: 9.29085  Sterimol/L: 16.8769 
 
 Surface and Volume Properties
  Accessible surface: 736.1  Positive charged surface: 516.741  Negative charged surface: 219.359  Volume: 414.75
  Hydrophobic surface: 644.761  Hydrophilic surface: 91.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.