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PUBCHEM-ZINC03622586

 MMsINC code: MMs03024727
Type: Neutral
Formula: C15H24N2O
SMILES:   O=C(NC(CC)c1ccccc1)CN(CC)CC
InChI:   InChI=1/C15H24N2O/c1-4-14(13-10-8-7-9-11-13)16-15(18)12-17(5-2)6-3/h7-11,14H,4-6,12H2,1-3H3,(H,16,18)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.37 g/mol  logS: -2.6123  SlogP: 2.6912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810788  Sterimol/B1: 2.40646  Sterimol/B2: 2.93507  Sterimol/B3: 3.98958
  Sterimol/B4: 7.6254  Sterimol/L: 14.7279 
 
 Surface and Volume Properties
  Accessible surface: 522.295  Positive charged surface: 361.357  Negative charged surface: 160.938  Volume: 274.125
  Hydrophobic surface: 437.033  Hydrophilic surface: 85.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03024728
PUBCHEM-ZINC03622586