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ENAMINE-ZINC03272342

 MMsINC code: MMs01343283
Type: Neutral
Formula: C24H21N3O2
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C\Nc1c(cc(cc1C)C)C)c1ncccc1
InChI:   InChI=1/C24H21N3O2/c1-15-12-16(2)22(17(3)13-15)26-14-20-18-8-4-5-9-19(18)23(28)27(24(20)29)21-10-6-7-11-25-21/h4-14,26H,1-3H3/b20-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -5.47953  SlogP: 4.64686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112085  Sterimol/B1: 4.50748  Sterimol/B2: 4.59922  Sterimol/B3: 5.33944
  Sterimol/B4: 7.74769  Sterimol/L: 16.0907 
 
 Surface and Volume Properties
  Accessible surface: 651.581  Positive charged surface: 384.238  Negative charged surface: 267.343  Volume: 375.75
  Hydrophobic surface: 588.868  Hydrophilic surface: 62.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01343284
ENAMINE-ZINC03272342