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NCID-ZINC01569215

 MMsINC code: MMs02229881
Type: Neutral
Formula: C15H22N2O
SMILES:   O=C(NC1CC(CCC1)C)Nc1cc(ccc1)C
InChI:   InChI=1/C15H22N2O/c1-11-5-3-7-13(9-11)16-15(18)17-14-8-4-6-12(2)10-14/h3,5,7,9,12,14H,4,6,8,10H2,1-2H3,(H2,16,17,18)/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.354 g/mol  logS: -3.88847  SlogP: 3.69522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789594  Sterimol/B1: 1.969  Sterimol/B2: 3.6989  Sterimol/B3: 4.62309
  Sterimol/B4: 6.68985  Sterimol/L: 15.7002 
 
 Surface and Volume Properties
  Accessible surface: 512.142  Positive charged surface: 366.793  Negative charged surface: 145.349  Volume: 262.5
  Hydrophobic surface: 433.129  Hydrophilic surface: 79.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.