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PUBCHEM-ZINC01999167

 MMsINC code: MMs02841650
Type: Neutral
Formula: C14H20N2
SMILES:   [nH]1cc(c2c1cccc2)CCNCC(C)C
InChI:   InChI=1/C14H20N2/c1-11(2)9-15-8-7-12-10-16-14-6-4-3-5-13(12)14/h3-6,10-11,15-16H,7-9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.328 g/mol  logS: -2.2075  SlogP: 2.95597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614574  Sterimol/B1: 2.42804  Sterimol/B2: 3.64516  Sterimol/B3: 4.0905
  Sterimol/B4: 5.76889  Sterimol/L: 15.1843 
 
 Surface and Volume Properties
  Accessible surface: 488.588  Positive charged surface: 333.144  Negative charged surface: 150.85  Volume: 242
  Hydrophobic surface: 389.152  Hydrophilic surface: 99.436
 
 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


MMs02841651
PUBCHEM-ZINC01999167