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PUBCHEM-ZINC05157757

 MMsINC code: MMs03214142
Type: Neutral
Formula: C15H21N
SMILES:   N1(CCCCC1Cc1ccccc1)CC=C
InChI:   InChI=1/C15H21N/c1-2-11-16-12-7-6-10-15(16)13-14-8-4-3-5-9-14/h2-5,8-9,15H,1,6-7,10-13H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.34 g/mol  logS: -2.56818  SlogP: 3.26957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128811  Sterimol/B1: 2.18894  Sterimol/B2: 2.86903  Sterimol/B3: 4.28948
  Sterimol/B4: 7.70361  Sterimol/L: 13.6082 
 
 Surface and Volume Properties
  Accessible surface: 465.279  Positive charged surface: 312.497  Negative charged surface: 152.781  Volume: 246.25
  Hydrophobic surface: 409.445  Hydrophilic surface: 55.834
 
 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


MMs03214143
PUBCHEM-ZINC05157757