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CHEMDIV-ZINC03903694

 MMsINC code: MMs00918632
Type: Tautomer
Formula: C17H25N
SMILES:   N(Cc1ccccc1)C1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C17H25N/c1-16(2)14-9-10-17(16,3)15(11-14)18-12-13-7-5-4-6-8-13/h4-8,14-15,18H,9-12H2,1-3H3/t14-,15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.394 g/mol  logS: -3.92846  SlogP: 4.2574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153495  Sterimol/B1: 2.46281  Sterimol/B2: 3.47392  Sterimol/B3: 4.58427
  Sterimol/B4: 5.84639  Sterimol/L: 13.9977 
 
 Surface and Volume Properties
  Accessible surface: 477.004  Positive charged surface: 322.135  Negative charged surface: 154.869  Volume: 274.875
  Hydrophobic surface: 421.7  Hydrophilic surface: 55.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00918631
CHEMDIV-ZINC03903694