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PUBCHEM-ZINC03622847

 MMsINC code: MMs03024819
Type: Neutral
Formula: C15H22N2O2
SMILES:   O(C)c1ccc(cc1)C(=O)N1CCN(CC1)CCC
InChI:   InChI=1/C15H22N2O2/c1-3-8-16-9-11-17(12-10-16)15(18)13-4-6-14(19-2)7-5-13/h4-7H,3,8-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.353 g/mol  logS: -2.05111  SlogP: 1.863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062859  Sterimol/B1: 2.51329  Sterimol/B2: 3.1081  Sterimol/B3: 3.97211
  Sterimol/B4: 7.08621  Sterimol/L: 15.9685 
 
 Surface and Volume Properties
  Accessible surface: 516.083  Positive charged surface: 399.351  Negative charged surface: 116.732  Volume: 270.125
  Hydrophobic surface: 450.283  Hydrophilic surface: 65.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03024820
PUBCHEM-ZINC03622847