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ACDBLOCKS-ZINC01235030

 MMsINC code: MMs00000269
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0947 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: 0.0806448  Sterimol/B1: 2.37169  Sterimol/B2: 4.28546  Sterimol/B3: 4.75019
  Sterimol/B4: 5.8966  Sterimol/L: 13.5408 
 
 Surface and Volume Properties
  Accessible surface: 496.233  Positive charged surface: 352.445  Negative charged surface: 138.938  Volume: 257.125
  Hydrophobic surface: 359.703  Hydrophilic surface: 136.53
 
 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:


MMs00000268
ACDBLOCKS-ZINC01235030