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ENAMINE-ZINC03271666

 MMsINC code: MMs01342925
Type: Tautomer
Formula: C27H26N2O2
SMILES:   O=C/1N(Cc2ccccc2)C(=O)c2c(cccc2)\C\1=C/Nc1ccc(cc1)CCCC
InChI:   InChI=1/C27H26N2O2/c1-2-3-9-20-14-16-22(17-15-20)28-18-25-23-12-7-8-13-24(23)26(30)29(27(25)31)19-21-10-5-4-6-11-21/h4-8,10-18,28H,2-3,9,19H2,1H3/b25-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -7.59517  SlogP: 5.93117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450521  Sterimol/B1: 2.90073  Sterimol/B2: 4.8481  Sterimol/B3: 5.72846
  Sterimol/B4: 6.96704  Sterimol/L: 21.3452 
 
 Surface and Volume Properties
  Accessible surface: 728.422  Positive charged surface: 428.224  Negative charged surface: 300.198  Volume: 416.125
  Hydrophobic surface: 642.616  Hydrophilic surface: 85.806
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01342924
ENAMINE-ZINC03271666