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PUBCHEM-ZINC06554280

 MMsINC code: MMs03793266
Type: Neutral
Formula: C15H24N2O2
SMILES:   O(CC(O)C(N)CC1CCCCC1)c1ccncc1
InChI:   InChI=1/C15H24N2O2/c16-14(10-12-4-2-1-3-5-12)15(18)11-19-13-6-8-17-9-7-13/h6-9,12,14-15,18H,1-5,10-11,16H2/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.369 g/mol  logS: -2.66898  SlogP: 2.119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523863  Sterimol/B1: 2.53866  Sterimol/B2: 3.12213  Sterimol/B3: 3.95668
  Sterimol/B4: 5.1882  Sterimol/L: 17.167 
 
 Surface and Volume Properties
  Accessible surface: 526.269  Positive charged surface: 408.382  Negative charged surface: 117.887  Volume: 273
  Hydrophobic surface: 422.831  Hydrophilic surface: 103.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03793267
PUBCHEM-ZINC06554280