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ASINEX-ZINC04965531

 MMsINC code: MMs00414550
Type: Neutral
Formula: C22H31N3O2
SMILES:   O=C(NCCC=1CCCCC=1)C1CCN(CC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C22H31N3O2/c26-21(23-14-11-18-7-3-1-4-8-18)20-12-15-25(16-13-20)22(27)24-17-19-9-5-2-6-10-19/h2,5-7,9-10,20H,1,3-4,8,11-17H2,(H,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.509 g/mol  logS: -3.71502  SlogP: 3.8813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381009  Sterimol/B1: 2.43755  Sterimol/B2: 3.1948  Sterimol/B3: 4.00464
  Sterimol/B4: 8.60648  Sterimol/L: 20.674 
 
 Surface and Volume Properties
  Accessible surface: 713.899  Positive charged surface: 511.141  Negative charged surface: 202.758  Volume: 382.625
  Hydrophobic surface: 618.12  Hydrophilic surface: 95.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.