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PUBCHEM-ZINC04674528

 MMsINC code: MMs03152107
Type: Neutral
Formula: C15H20N2
SMILES:   [nH]1cc(c2c1cccc2)CCC1CCNCC1
InChI:   InChI=1/C15H20N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,11-12,16-17H,5-10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.339 g/mol  logS: -2.62068  SlogP: 3.10007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593758  Sterimol/B1: 2.5152  Sterimol/B2: 2.63272  Sterimol/B3: 3.95987
  Sterimol/B4: 6.41372  Sterimol/L: 14.7857 
 
 Surface and Volume Properties
  Accessible surface: 479.022  Positive charged surface: 347.326  Negative charged surface: 126.976  Volume: 248.125
  Hydrophobic surface: 400.729  Hydrophilic surface: 78.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03152108
PUBCHEM-ZINC04674528