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ENAMINE-ZINC06560682

 MMsINC code: MMs01674477
Type: Tautomer
Formula: C18H29N
SMILES:   N(Cc1ccc(cc1)C)CCC(CCC=C(C)C)C
InChI:   InChI=1/C18H29N/c1-15(2)6-5-7-16(3)12-13-19-14-18-10-8-17(4)9-11-18/h6,8-11,16,19H,5,7,12-14H2,1-4H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.437 g/mol  logS: -5.01258  SlogP: 5.12362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447649  Sterimol/B1: 2.63409  Sterimol/B2: 2.71878  Sterimol/B3: 4.15641
  Sterimol/B4: 5.63609  Sterimol/L: 19.8907 
 
 Surface and Volume Properties
  Accessible surface: 602.027  Positive charged surface: 424.037  Negative charged surface: 177.99  Volume: 310.25
  Hydrophobic surface: 548.954  Hydrophilic surface: 53.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01674476
ENAMINE-ZINC06560682