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NCID-ZINC01563116

 MMsINC code: MMs02224929
Type: Neutral
Formula: C22H25N4+
SMILES:   [nH+]1c2n(CCc3n(CC2)c2cc(C)c(cc2n3)C)c2cc(C)c(cc12)C
InChI:   InChI=1/C22H24N4/c1-13-9-17-19(11-15(13)3)25-7-6-22-24-18-10-14(2)16(4)12-20(18)26(22)8-5-21(25)23-17/h9-12H,5-8H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.47 g/mol  logS: -5.56047  SlogP: 4.37032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22305  Sterimol/B1: 2.35292  Sterimol/B2: 3.00699  Sterimol/B3: 5.53159
  Sterimol/B4: 8.20386  Sterimol/L: 14.878 
 
 Surface and Volume Properties
  Accessible surface: 613.072  Positive charged surface: 421.775  Negative charged surface: 191.297  Volume: 353.75
  Hydrophobic surface: 549.906  Hydrophilic surface: 63.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02224930
NCID-ZINC01563116