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PUBCHEM-ZINC05965178

 MMsINC code: MMs03465476
Type: Neutral
Formula: C15H21N
SMILES:   N(C)(C)C/1CCCC\C\1=C/c1ccccc1
InChI:   InChI=1/C15H21N/c1-16(2)15-11-7-6-10-14(15)12-13-8-4-3-5-9-13/h3-5,8-9,12,15H,6-7,10-11H2,1-2H3/b14-12+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.34 g/mol  logS: -2.72126  SlogP: 3.5742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131212  Sterimol/B1: 2.45477  Sterimol/B2: 2.87001  Sterimol/B3: 4.43189
  Sterimol/B4: 6.43347  Sterimol/L: 12.9807 
 
 Surface and Volume Properties
  Accessible surface: 456.649  Positive charged surface: 340.465  Negative charged surface: 116.184  Volume: 242.875
  Hydrophobic surface: 453.104  Hydrophilic surface: 3.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03465477
PUBCHEM-ZINC05965178