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ENAMINE-ZINC02634106

MMsINC code: MMs01264325

Type: Neutral
Formula: C23H21N3O2
SMILES:   O=C1N(N=C(c2c1cccc2)C(=O)Nc1cc2c(cc1)cccc2)CCCC
InChI:   InChI=1/C23H21N3O2/c1-2-3-14-26-23(28)20-11-7-6-10-19(20)21(25-26)22(27)24-18-13-12-16-8-4-5-9-17(16)15-18/h4-13,15H,2-3,14H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=116.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.44 g/mol  logS: -7.00397  SlogP: 4.4385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306096  Sterimol/B1: 2.1621  Sterimol/B2: 2.43836  Sterimol/B3: 4.19626
  Sterimol/B4: 11.4464  Sterimol/L: 16.6854 
 
 Surface and Volume Properties
  Accessible surface: 656.135  Positive charged surface: 394.669  Negative charged surface: 251.128  Volume: 361.75
  Hydrophobic surface: 560.595  Hydrophilic surface: 95.54
 
 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: no related molecules available.