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IBS-ZINC05354718

 MMsINC code: MMs01944453
Type: Neutral
Formula: C22H23N3O2
SMILES:   O=C1N(C(=O)CC1NCCc1c2c([nH]c1)cccc2)c1cc(cc(c1)C)C
InChI:   InChI=1/C22H23N3O2/c1-14-9-15(2)11-17(10-14)25-21(26)12-20(22(25)27)23-8-7-16-13-24-19-6-4-3-5-18(16)19/h3-6,9-11,13,20,23-24H,7-8,12H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -4.7331  SlogP: 3.24891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835897  Sterimol/B1: 2.19578  Sterimol/B2: 4.5663  Sterimol/B3: 4.91665
  Sterimol/B4: 6.71844  Sterimol/L: 19.0069 
 
 Surface and Volume Properties
  Accessible surface: 660.435  Positive charged surface: 402.47  Negative charged surface: 253.157  Volume: 360.625
  Hydrophobic surface: 528.81  Hydrophilic surface: 131.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.