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CHEMBRIDGE-ZINC01447013

 MMsINC code: MMs00694040
Type: Neutral
Formula: C21H21N2+
SMILES:   [nH+]1c2c(n(Cc3cc4c(cc3)cccc4)c1CCC)cccc2
InChI:   InChI=1/C21H20N2/c1-2-7-21-22-19-10-5-6-11-20(19)23(21)15-16-12-13-17-8-3-4-9-18(17)14-16/h3-6,8-14H,2,7,15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.413 g/mol  logS: -6.02926  SlogP: 4.87577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154518  Sterimol/B1: 2.24179  Sterimol/B2: 2.9757  Sterimol/B3: 4.48012
  Sterimol/B4: 10.4412  Sterimol/L: 13.7742 
 
 Surface and Volume Properties
  Accessible surface: 568.349  Positive charged surface: 352.726  Negative charged surface: 206.574  Volume: 321.25
  Hydrophobic surface: 502.278  Hydrophilic surface: 66.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00694041
CHEMBRIDGE-ZINC01447013