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PUBCHEM-ZINC04460917

 MMsINC code: MMs03122442
Type: Neutral
Formula: C21H32N2O2
SMILES:   O=C(N(C(CC)C)CCC(=O)NC1CCCc2c1cccc2)C(C)C
InChI:   InChI=1/C21H32N2O2/c1-5-16(4)23(21(25)15(2)3)14-13-20(24)22-19-12-8-10-17-9-6-7-11-18(17)19/h6-7,9,11,15-16,19H,5,8,10,12-14H2,1-4H3,(H,22,24)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.499 g/mol  logS: -3.64746  SlogP: 3.94887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833685  Sterimol/B1: 2.30402  Sterimol/B2: 2.46665  Sterimol/B3: 5.4703
  Sterimol/B4: 7.68345  Sterimol/L: 15.6147 
 
 Surface and Volume Properties
  Accessible surface: 626.03  Positive charged surface: 428.367  Negative charged surface: 197.663  Volume: 368.75
  Hydrophobic surface: 504.828  Hydrophilic surface: 121.202
 
 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.