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ENAMINE-ZINC06934838

 MMsINC code: MMs01713022
Type: Tautomer
Formula: C18H29N
SMILES:   N(Cc1ccccc1)C1CCC(CC1)C(CC)(C)C
InChI:   InChI=1/C18H29N/c1-4-18(2,3)16-10-12-17(13-11-16)19-14-15-8-6-5-7-9-15/h5-9,16-17,19H,4,10-14H2,1-3H3/t16-,17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.437 g/mol  logS: -5.17262  SlogP: 5.0376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054454  Sterimol/B1: 2.51447  Sterimol/B2: 3.34726  Sterimol/B3: 3.63248
  Sterimol/B4: 5.08425  Sterimol/L: 17.2813 
 
 Surface and Volume Properties
  Accessible surface: 530.946  Positive charged surface: 368.035  Negative charged surface: 162.911  Volume: 299.875
  Hydrophobic surface: 461.895  Hydrophilic surface: 69.051
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01713021
ENAMINE-ZINC06934838