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IBS-ZINC04747475

 MMsINC code: MMs01891689
Type: Neutral
Formula: C23H23N3O
SMILES:   O=C1CC(Cc2nc(ncc12)Nc1cc(cc(c1)C)C)c1ccc(cc1)C
InChI:   InChI=1/C23H23N3O/c1-14-4-6-17(7-5-14)18-11-21-20(22(27)12-18)13-24-23(26-21)25-19-9-15(2)8-16(3)10-19/h4-10,13,18H,11-12H2,1-3H3,(H,24,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.457 g/mol  logS: -6.15911  SlogP: 5.05813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347297  Sterimol/B1: 3.05745  Sterimol/B2: 3.56976  Sterimol/B3: 4.46261
  Sterimol/B4: 5.96749  Sterimol/L: 20.2288 
 
 Surface and Volume Properties
  Accessible surface: 654.214  Positive charged surface: 418.511  Negative charged surface: 235.702  Volume: 361.625
  Hydrophobic surface: 567.414  Hydrophilic surface: 86.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.