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NCID-ZINC01685017

 MMsINC code: MMs02318275
Type: Neutral
Formula: C19H28N2O
SMILES:   O=C(NNC1CCC(CC1)C1CCCCC1)c1ccccc1
InChI:   InChI=1/C19H28N2O/c22-19(17-9-5-2-6-10-17)21-20-18-13-11-16(12-14-18)15-7-3-1-4-8-15/h2,5-6,9-10,15-16,18,20H,1,3-4,7-8,11-14H2,(H,21,22)/t16-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.446 g/mol  logS: -5.68872  SlogP: 4.0601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407087  Sterimol/B1: 2.79312  Sterimol/B2: 2.8407  Sterimol/B3: 4.03086
  Sterimol/B4: 5.50618  Sterimol/L: 19.0771 
 
 Surface and Volume Properties
  Accessible surface: 583.325  Positive charged surface: 406.083  Negative charged surface: 177.242  Volume: 320
  Hydrophobic surface: 524.792  Hydrophilic surface: 58.533
 
 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.