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PUBCHEM-ZINC03724977

 MMsINC code: MMs03057640
Type: Neutral
Formula: C15H24N2O2
SMILES:   O(C)c1c(cccc1OC)C(N1CCNCC1)CC
InChI:   InChI=1/C15H24N2O2/c1-4-13(17-10-8-16-9-11-17)12-6-5-7-14(18-2)15(12)19-3/h5-7,13,16H,4,8-11H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.369 g/mol  logS: -1.80185  SlogP: 2.1556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149522  Sterimol/B1: 2.09702  Sterimol/B2: 2.97535  Sterimol/B3: 5.51342
  Sterimol/B4: 6.05464  Sterimol/L: 14.2663 
 
 Surface and Volume Properties
  Accessible surface: 494.905  Positive charged surface: 416.53  Negative charged surface: 78.375  Volume: 276.75
  Hydrophobic surface: 430.662  Hydrophilic surface: 64.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03057641
PUBCHEM-ZINC03724977