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PUBCHEM-ZINC02001078

 MMsINC code: MMs02843377
Type: Neutral
Formula: C19H22N2
SMILES:   n1(c2c(c3c1cccc3)cccc2)CC1N(CCCC1)C
InChI:   InChI=1/C19H22N2/c1-20-13-7-6-8-15(20)14-21-18-11-4-2-9-16(18)17-10-3-5-12-19(17)21/h2-5,9-12,15H,6-8,13-14H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.399 g/mol  logS: -4.06751  SlogP: 4.5452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153264  Sterimol/B1: 2.32591  Sterimol/B2: 4.51682  Sterimol/B3: 5.4296
  Sterimol/B4: 7.28581  Sterimol/L: 12.6044 
 
 Surface and Volume Properties
  Accessible surface: 511.64  Positive charged surface: 342.765  Negative charged surface: 158.567  Volume: 296.875
  Hydrophobic surface: 509.505  Hydrophilic surface: 2.135
 
 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


MMs02843378
PUBCHEM-ZINC02001078