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PUBCHEM-ZINC06273597

 MMsINC code: MMs03652372
Type: Neutral
Formula: C17H26N2O
SMILES:   O=C(NCCCC)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C17H26N2O/c1-2-3-11-18-17(20)16-9-12-19(13-10-16)14-15-7-5-4-6-8-15/h4-8,16H,2-3,9-14H2,1H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.408 g/mol  logS: -2.78196  SlogP: 3.0813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535628  Sterimol/B1: 3.23423  Sterimol/B2: 3.26964  Sterimol/B3: 4.08155
  Sterimol/B4: 6.62243  Sterimol/L: 17.4541 
 
 Surface and Volume Properties
  Accessible surface: 573.987  Positive charged surface: 424.671  Negative charged surface: 149.315  Volume: 299.125
  Hydrophobic surface: 505.517  Hydrophilic surface: 68.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03652373
PUBCHEM-ZINC06273597