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CHEMBRIDGE-ZINC02498868

 MMsINC code: MMs00711827
Type: Neutral
Formula: C20H22N2
SMILES:   [nH]1cc(c2c1cccc2)CCNC1CCc2c(C1)cccc2
InChI:   InChI=1/C20H22N2/c1-2-6-16-13-18(10-9-15(16)5-1)21-12-11-17-14-22-20-8-4-3-7-19(17)20/h1-8,14,18,21-22H,9-13H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.41 g/mol  logS: -3.69176  SlogP: 3.85741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817473  Sterimol/B1: 2.35757  Sterimol/B2: 3.69602  Sterimol/B3: 4.89337
  Sterimol/B4: 5.37739  Sterimol/L: 16.9541 
 
 Surface and Volume Properties
  Accessible surface: 575.421  Positive charged surface: 366.686  Negative charged surface: 203.81  Volume: 309
  Hydrophobic surface: 513.98  Hydrophilic surface: 61.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00711828
CHEMBRIDGE-ZINC02498868