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ENAMINE-ZINC03328018

 MMsINC code: MMs01374680
Type: Tautomer
Formula: C24H27N3O3
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)N(C)C2CCN(CC2)C)C(=O)c2c1cccc2
InChI:   InChI=1/C24H27N3O3/c1-25-14-12-18(13-15-25)26(2)24(30)21(16-17-8-4-3-5-9-17)27-22(28)19-10-6-7-11-20(19)23(27)29/h3-11,18,21H,12-16H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -4.28095  SlogP: 2.44647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817989  Sterimol/B1: 3.62737  Sterimol/B2: 4.1185  Sterimol/B3: 5.36787
  Sterimol/B4: 7.21865  Sterimol/L: 16.892 
 
 Surface and Volume Properties
  Accessible surface: 667.967  Positive charged surface: 446.195  Negative charged surface: 221.772  Volume: 398.75
  Hydrophobic surface: 596.066  Hydrophilic surface: 71.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01374679
ENAMINE-ZINC03328018