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CHEMDIV-ZINC02913129

 MMsINC code: MMs00889786
Type: Neutral
Formula: C22H32N2O2
SMILES:   O=C1N(C(C)c2ccccc2)C(CC1)(C(=O)NC1CCCCCCC1)C
InChI:   InChI=1/C22H32N2O2/c1-17(18-11-7-6-8-12-18)24-20(25)15-16-22(24,2)21(26)23-19-13-9-4-3-5-10-14-19/h6-8,11-12,17,19H,3-5,9-10,13-16H2,1-2H3,(H,23,26)/t17-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.51 g/mol  logS: -4.98612  SlogP: 4.4533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114773  Sterimol/B1: 3.51808  Sterimol/B2: 3.90862  Sterimol/B3: 4.55113
  Sterimol/B4: 6.46455  Sterimol/L: 16.2072 
 
 Surface and Volume Properties
  Accessible surface: 591.305  Positive charged surface: 387.376  Negative charged surface: 203.928  Volume: 367.5
  Hydrophobic surface: 518.456  Hydrophilic surface: 72.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.