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CHEMDIV-ZINC04008407

 MMsINC code: MMs00922672
Type: Tautomer
Formula: C17H25N
SMILES:   N(Cc1ccccc1)C1(CCCCC1)CC(C)=C
InChI:   InChI=1/C17H25N/c1-15(2)13-17(11-7-4-8-12-17)18-14-16-9-5-3-6-10-16/h3,5-6,9-10,18H,1,4,7-8,11-14H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.394 g/mol  logS: -3.61852  SlogP: 4.7117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163629  Sterimol/B1: 2.28683  Sterimol/B2: 3.75963  Sterimol/B3: 3.76491
  Sterimol/B4: 8.06877  Sterimol/L: 12.3903 
 
 Surface and Volume Properties
  Accessible surface: 484.275  Positive charged surface: 318.123  Negative charged surface: 166.152  Volume: 276.125
  Hydrophobic surface: 445.885  Hydrophilic surface: 38.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00922671
CHEMDIV-ZINC04008407