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PUBCHEM-ZINC05495159

 MMsINC code: MMs03286206
Type: Neutral
Formula: C19H22N2
SMILES:   n1c2c(cccc2)c(cc1)CC1N2CC(C(C1)CC2)C=C
InChI:   InChI=1/C19H22N2/c1-2-14-13-21-10-8-15(14)11-17(21)12-16-7-9-20-19-6-4-3-5-18(16)19/h2-7,9,14-15,17H,1,8,10-13H2/t14-,15+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.399 g/mol  logS: -3.25005  SlogP: 3.67367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135249  Sterimol/B1: 2.12535  Sterimol/B2: 3.58146  Sterimol/B3: 5.34466
  Sterimol/B4: 6.15631  Sterimol/L: 14.9994 
 
 Surface and Volume Properties
  Accessible surface: 510.804  Positive charged surface: 350.325  Negative charged surface: 156.467  Volume: 293.375
  Hydrophobic surface: 447.488  Hydrophilic surface: 63.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03286207
PUBCHEM-ZINC05495159