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IBS-ZINC02419363

 MMsINC code: MMs01857881
Type: Neutral
Formula: C23H23N3O
SMILES:   O=C1CC(Cc2nc(ncc12)Nc1ccc(cc1C)C)c1ccc(cc1)C
InChI:   InChI=1/C23H23N3O/c1-14-4-7-17(8-5-14)18-11-21-19(22(27)12-18)13-24-23(26-21)25-20-9-6-15(2)10-16(20)3/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)=82.7965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.457 g/mol  logS: -5.84566  SlogP: 5.05813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300644  Sterimol/B1: 3.2325  Sterimol/B2: 3.85756  Sterimol/B3: 4.36708
  Sterimol/B4: 6.47951  Sterimol/L: 20.7722 
 
 Surface and Volume Properties
  Accessible surface: 651.444  Positive charged surface: 414.665  Negative charged surface: 236.779  Volume: 360.25
  Hydrophobic surface: 572.761  Hydrophilic surface: 78.683
 
 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.