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PUBCHEM-ZINC04590323

 MMsINC code: MMs03138540
Type: Neutral
Formula: C15H23N
SMILES:   N(Cc1ccc(cc1)CC)(CC(C)=C)CC
InChI:   InChI=1/C15H23N/c1-5-14-7-9-15(10-8-14)12-16(6-2)11-13(3)4/h7-10H,3,5-6,11-12H2,1-2,4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.356 g/mol  logS: -3.08586  SlogP: 3.91337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112831  Sterimol/B1: 3.47091  Sterimol/B2: 3.5601  Sterimol/B3: 3.82545
  Sterimol/B4: 5.8897  Sterimol/L: 14.2583 
 
 Surface and Volume Properties
  Accessible surface: 487.535  Positive charged surface: 332.799  Negative charged surface: 154.737  Volume: 259.625
  Hydrophobic surface: 402.546  Hydrophilic surface: 84.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs03138541
PUBCHEM-ZINC04590323