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PUBCHEM-ZINC04732018

 MMsINC code: MMs03163824
Type: Neutral
Formula: C22H31N3O2
SMILES:   O(CCN(Cc1n(ccc1)Cc1ccccc1)C(=O)NC1CCCCC1)C
InChI:   InChI=1/C22H31N3O2/c1-27-16-15-25(22(26)23-20-11-6-3-7-12-20)18-21-13-8-14-24(21)17-19-9-4-2-5-10-19/h2,4-5,8-10,13-14,20H,3,6-7,11-12,15-18H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.509 g/mol  logS: -3.13807  SlogP: 4.5599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785151  Sterimol/B1: 2.1807  Sterimol/B2: 3.27344  Sterimol/B3: 4.5808
  Sterimol/B4: 9.44822  Sterimol/L: 17.9291 
 
 Surface and Volume Properties
  Accessible surface: 667.645  Positive charged surface: 486.971  Negative charged surface: 180.675  Volume: 386.5
  Hydrophobic surface: 616.607  Hydrophilic surface: 51.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.