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PUBCHEM-ZINC02001073

 MMsINC code: MMs02843371
Type: Neutral
Formula: C20H24N2
SMILES:   n1(c2c(c3c1cccc3)cccc2)CCC1N(CCCC1)C
InChI:   InChI=1/C20H24N2/c1-21-14-7-6-8-16(21)13-15-22-19-11-4-2-9-17(19)18-10-3-5-12-20(18)22/h2-5,9-12,16H,6-8,13-15H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.426 g/mol  logS: -4.26928  SlogP: 4.9353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755842  Sterimol/B1: 2.29722  Sterimol/B2: 3.84005  Sterimol/B3: 4.91176
  Sterimol/B4: 7.95842  Sterimol/L: 14.6183 
 
 Surface and Volume Properties
  Accessible surface: 544.453  Positive charged surface: 368.001  Negative charged surface: 166.063  Volume: 314.25
  Hydrophobic surface: 542.406  Hydrophilic surface: 2.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02843372
PUBCHEM-ZINC02001073