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CHEMDIV-ZINC00091107

 MMsINC code: MMs00831996
Type: Tautomer
Formula: C17H22N2
SMILES:   n12c3C(N(CC1)CC)CCCc3c1cc(ccc12)C
InChI:   InChI=1/C17H22N2/c1-3-18-9-10-19-15-8-7-12(2)11-14(15)13-5-4-6-16(18)17(13)19/h7-8,11,16H,3-6,9-10H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.377 g/mol  logS: -3.13054  SlogP: 4.02449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472172  Sterimol/B1: 2.55106  Sterimol/B2: 3.44317  Sterimol/B3: 3.71532
  Sterimol/B4: 6.53661  Sterimol/L: 15.0026 
 
 Surface and Volume Properties
  Accessible surface: 486.419  Positive charged surface: 361.738  Negative charged surface: 119.379  Volume: 271.125
  Hydrophobic surface: 460.338  Hydrophilic surface: 26.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00831995
CHEMDIV-ZINC00091107