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ASINEX-ZINC04628723

 MMsINC code: MMs00356636
Type: Neutral
Formula: C22H29N3O2
SMILES:   O=C(NC12CC3CC(C1)CC(C2)C3)C1N(CCC1)C(=O)Nc1ccccc1
InChI:   InChI=1/C22H29N3O2/c26-20(24-22-12-15-9-16(13-22)11-17(10-15)14-22)19-7-4-8-25(19)21(27)23-18-5-2-1-3-6-18/h1-3,5-6,15-17,19H,4,7-14H2,(H,23,27)(H,24,26)/t15-,16+,17-,19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.493 g/mol  logS: -4.87363  SlogP: 3.7679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105161  Sterimol/B1: 2.44977  Sterimol/B2: 3.6339  Sterimol/B3: 4.21519
  Sterimol/B4: 9.74409  Sterimol/L: 15.4346 
 
 Surface and Volume Properties
  Accessible surface: 626.703  Positive charged surface: 462.809  Negative charged surface: 163.895  Volume: 363.125
  Hydrophobic surface: 580.9  Hydrophilic surface: 45.803
 
 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.