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PUBCHEM-ZINC01852871

 MMsINC code: MMs02826730
Type: Neutral
Formula: C17H22N2
SMILES:   [nH]1cc(c2c1cccc2)CC1N(CCCC1)CC=C
InChI:   InChI=1/C17H22N2/c1-2-10-19-11-6-5-7-15(19)12-14-13-18-17-9-4-3-8-16(14)17/h2-4,8-9,13,15,18H,1,5-7,10-12H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.377 g/mol  logS: -2.85808  SlogP: 3.75087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174327  Sterimol/B1: 2.097  Sterimol/B2: 3.16888  Sterimol/B3: 4.94782
  Sterimol/B4: 7.95224  Sterimol/L: 13.7789 
 
 Surface and Volume Properties
  Accessible surface: 508.167  Positive charged surface: 333.558  Negative charged surface: 171.076  Volume: 276.5
  Hydrophobic surface: 410.57  Hydrophilic surface: 97.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02826731
PUBCHEM-ZINC01852871