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CHEMBRIDGE-ZINC00845786

 MMsINC code: MMs00644744
Type: Neutral
Formula: C23H23N5+2
SMILES:   [nH+]1c2c(n(Cc3ccccc3)c1CNc1[nH+]c3c(n1C)cccc3)cccc2
InChI:   InChI=1/C23H21N5/c1-27-20-13-7-5-11-18(20)26-23(27)24-15-22-25-19-12-6-8-14-21(19)28(22)16-17-9-3-2-4-10-17/h2-14H,15-16H2,1H3,(H,24,26)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.472 g/mol  logS: -5.72934  SlogP: 4.3136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11588  Sterimol/B1: 2.37205  Sterimol/B2: 4.72775  Sterimol/B3: 5.20739
  Sterimol/B4: 6.19705  Sterimol/L: 17.4994 
 
 Surface and Volume Properties
  Accessible surface: 615.78  Positive charged surface: 417.293  Negative charged surface: 198.487  Volume: 377.125
  Hydrophobic surface: 510.082  Hydrophilic surface: 105.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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


MMs00644745
CHEMBRIDGE-ZINC00845786