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IBS-ZINC02122144

 MMsINC code: MMs01790438
Type: Neutral
Formula: C22H23N3O2
SMILES:   O=C1N(CC1)C(C(=O)Nc1ccc(cc1)C(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H23N3O2/c1-14(2)15-7-9-16(10-8-15)24-22(27)21(25-12-11-20(25)26)18-13-23-19-6-4-3-5-17(18)19/h3-10,13-14,21,23H,11-12H2,1-2H3,(H,24,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -5.24647  SlogP: 4.2989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994828  Sterimol/B1: 3.27366  Sterimol/B2: 4.43738  Sterimol/B3: 5.73569
  Sterimol/B4: 7.67657  Sterimol/L: 15.1965 
 
 Surface and Volume Properties
  Accessible surface: 640.032  Positive charged surface: 331.033  Negative charged surface: 222.806  Volume: 358.375
  Hydrophobic surface: 498.159  Hydrophilic surface: 141.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.