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PUBCHEM-ZINC05649329

 MMsINC code: MMs03335409
Type: Neutral
Formula: C16H22N2O2
SMILES:   O(C(=O)CC(CCC)CCN)c1cc2c([nH]cc2)cc1
InChI:   InChI=1/C16H22N2O2/c1-2-3-12(6-8-17)10-16(19)20-14-4-5-15-13(11-14)7-9-18-15/h4-5,7,9,11-12,18H,2-3,6,8,10,17H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -3.54342  SlogP: 3.2285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650981  Sterimol/B1: 2.5143  Sterimol/B2: 3.54554  Sterimol/B3: 3.76183
  Sterimol/B4: 7.93734  Sterimol/L: 16.6975 
 
 Surface and Volume Properties
  Accessible surface: 562.382  Positive charged surface: 376.346  Negative charged surface: 179.971  Volume: 283.875
  Hydrophobic surface: 393.364  Hydrophilic surface: 169.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03335410
PUBCHEM-ZINC05649329