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ASINEX-ZINC01328050

 MMsINC code: MMs00236038
Type: Neutral
Formula: C22H27N3O2
SMILES:   O=C1NC(=Nc2c1cccc2)C1CC=CCC1C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C22H27N3O2/c1-14-10-12-15(13-11-14)23-21(26)17-7-3-2-6-16(17)20-24-19-9-5-4-8-18(19)22(27)25-20/h2-5,8-9,14-17H,6-7,10-13H2,1H3,(H,23,26)(H,24,25,27)/t14-,15-,16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -4.28184  SlogP: 3.7373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125691  Sterimol/B1: 3.79251  Sterimol/B2: 4.52187  Sterimol/B3: 6.09834
  Sterimol/B4: 7.83986  Sterimol/L: 14.4438 
 
 Surface and Volume Properties
  Accessible surface: 628.223  Positive charged surface: 433.536  Negative charged surface: 194.688  Volume: 365.5
  Hydrophobic surface: 493.008  Hydrophilic surface: 135.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.