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PUBCHEM-ZINC01851642

 MMsINC code: MMs02825915
Type: Neutral
Formula: C20H22N2
SMILES:   n1(cc(c2c1cccc2)CN1CCCCC1)-c1ccccc1
InChI:   InChI=1/C20H22N2/c1-3-9-18(10-4-1)22-16-17(15-21-13-7-2-8-14-21)19-11-5-6-12-20(19)22/h1,3-6,9-12,16H,2,7-8,13-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.41 g/mol  logS: -4.01825  SlogP: 4.8828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107206  Sterimol/B1: 2.6527  Sterimol/B2: 3.1966  Sterimol/B3: 4.4626
  Sterimol/B4: 7.38991  Sterimol/L: 15.1757 
 
 Surface and Volume Properties
  Accessible surface: 546.048  Positive charged surface: 355.669  Negative charged surface: 187.783  Volume: 309
  Hydrophobic surface: 525.237  Hydrophilic surface: 20.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02825916
PUBCHEM-ZINC01851642