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PUBCHEM-ZINC06204028

 MMsINC code: MMs03611610
Type: Neutral
Formula: C15H24N2O
SMILES:   O(CCCC)c1cc(ccc1)CN1CCNCC1
InChI:   InChI=1/C15H24N2O/c1-2-3-11-18-15-6-4-5-14(12-15)13-17-9-7-16-8-10-17/h4-6,12,16H,2-3,7-11,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.37 g/mol  logS: -2.26669  SlogP: 2.5371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663344  Sterimol/B1: 2.77994  Sterimol/B2: 3.69848  Sterimol/B3: 4.09962
  Sterimol/B4: 6.28748  Sterimol/L: 16.9403 
 
 Surface and Volume Properties
  Accessible surface: 533.192  Positive charged surface: 428.295  Negative charged surface: 104.897  Volume: 272.25
  Hydrophobic surface: 464.223  Hydrophilic surface: 68.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03611611
PUBCHEM-ZINC06204028