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ACDBLOCKS-ZINC01235031

 MMsINC code: MMs00000271
Type: Tautomer
Formula: C15H22N2
SMILES:   [nH]1c2c(cc(cc2)C(CC)C)c(CCN)c1C
InChI:   InChI=1/C15H22N2/c1-4-10(2)12-5-6-15-14(9-12)13(7-8-16)11(3)17-15/h5-6,9-10,17H,4,7-8,16H2,1-3H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.355 g/mol  logS: -3.73414  SlogP: 3.49099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763322  Sterimol/B1: 2.45439  Sterimol/B2: 3.94361  Sterimol/B3: 4.62771
  Sterimol/B4: 6.31218  Sterimol/L: 13.3631 
 
 Surface and Volume Properties
  Accessible surface: 497.512  Positive charged surface: 353.398  Negative charged surface: 139.104  Volume: 258.375
  Hydrophobic surface: 360.046  Hydrophilic surface: 137.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00000270
ACDBLOCKS-ZINC01235031