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IBS-ZINC02351002

 MMsINC code: MMs01840357
Type: Neutral
Formula: C23H21N3O
SMILES:   O=C1C2C(Nc3n(nc(C)c3-c3ccccc3)C2c2ccccc2)=CCC1
InChI:   InChI=1/C23H21N3O/c1-15-20(16-9-4-2-5-10-16)23-24-18-13-8-14-19(27)21(18)22(26(23)25-15)17-11-6-3-7-12-17/h2-7,9-13,21-22,24H,8,14H2,1H3/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.441 g/mol  logS: -5.05104  SlogP: 4.83192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123566  Sterimol/B1: 2.34427  Sterimol/B2: 2.35657  Sterimol/B3: 5.27621
  Sterimol/B4: 9.40734  Sterimol/L: 15.1972 
 
 Surface and Volume Properties
  Accessible surface: 603.228  Positive charged surface: 365.945  Negative charged surface: 237.284  Volume: 353.625
  Hydrophobic surface: 539.117  Hydrophilic surface: 64.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.