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PUBCHEM-ZINC02534036

 MMsINC code: MMs02896200
Type: Neutral
Formula: C20H24N2
SMILES:   [nH]1c2c(c(CCCCN)c1-c1ccccc1)c(cc(c2)C)C
InChI:   InChI=1/C20H24N2/c1-14-12-15(2)19-17(10-6-7-11-21)20(22-18(19)13-14)16-8-4-3-5-9-16/h3-5,8-9,12-13,22H,6-7,10-11,21H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.426 g/mol  logS: -5.14773  SlogP: 4.73311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101803  Sterimol/B1: 2.81764  Sterimol/B2: 4.10517  Sterimol/B3: 5.7748
  Sterimol/B4: 6.19931  Sterimol/L: 13.9125 
 
 Surface and Volume Properties
  Accessible surface: 573.735  Positive charged surface: 383.157  Negative charged surface: 186.783  Volume: 317.375
  Hydrophobic surface: 484.991  Hydrophilic surface: 88.744
 
 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


MMs02896201
PUBCHEM-ZINC02534036