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PUBCHEM-ZINC05312072

 MMsINC code: MMs03237485
Type: Neutral
Formula: C15H22N2
SMILES:   N1(CCCC1)C1CCN(c2c1cccc2)CC
InChI:   InChI=1/C15H22N2/c1-2-16-12-9-15(17-10-5-6-11-17)13-7-3-4-8-14(13)16/h3-4,7-8,15H,2,5-6,9-12H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.355 g/mol  logS: -2.41394  SlogP: 3.149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122575  Sterimol/B1: 2.30879  Sterimol/B2: 3.13818  Sterimol/B3: 4.11524
  Sterimol/B4: 7.76595  Sterimol/L: 12.9642 
 
 Surface and Volume Properties
  Accessible surface: 460.639  Positive charged surface: 349.265  Negative charged surface: 111.374  Volume: 250.125
  Hydrophobic surface: 425.212  Hydrophilic surface: 35.427
 
 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


MMs03237486
PUBCHEM-ZINC05312072