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MDPI-ZINC01593597

 MMsINC code: MMs02175825
Type: Neutral
Formula: C21H17NO
SMILES:   O=C1N(C(C1c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H17NO/c23-21-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)22(21)18-14-8-3-9-15-18/h1-15,19-20H/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.373 g/mol  logS: -5.10165  SlogP: 4.6538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191793  Sterimol/B1: 3.10868  Sterimol/B2: 3.90638  Sterimol/B3: 5.18541
  Sterimol/B4: 6.47263  Sterimol/L: 14.2998 
 
 Surface and Volume Properties
  Accessible surface: 520.593  Positive charged surface: 272.33  Negative charged surface: 216.555  Volume: 304.25
  Hydrophobic surface: 484.483  Hydrophilic surface: 36.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.