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PUBCHEM-ZINC03729213

 MMsINC code: MMs03060236
Type: Neutral
Formula: C15H24N2O
SMILES:   O(CC)c1cc(ccc1)C(N1CCNCC1)CC
InChI:   InChI=1/C15H24N2O/c1-3-15(17-10-8-16-9-11-17)13-6-5-7-14(12-13)18-4-2/h5-7,12,15-16H,3-4,8-11H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.37 g/mol  logS: -2.07868  SlogP: 2.5371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248207  Sterimol/B1: 2.14523  Sterimol/B2: 2.4584  Sterimol/B3: 6.43102
  Sterimol/B4: 7.33592  Sterimol/L: 13.3668 
 
 Surface and Volume Properties
  Accessible surface: 508.647  Positive charged surface: 396.296  Negative charged surface: 112.351  Volume: 269.625
  Hydrophobic surface: 423.356  Hydrophilic surface: 85.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03060237
PUBCHEM-ZINC03729213