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NCID-ZINC04824472

 MMsINC code: MMs02410271
Type: Neutral
Formula: C25H28N5+
SMILES:   [NH+](CCNc1c2c(cccc2)c(N=Nc2cc3c(nc2)cccc3)cc1)(CC)CC
InChI:   InChI=1/C25H27N5/c1-3-30(4-2)16-15-26-24-13-14-25(22-11-7-6-10-21(22)24)29-28-20-17-19-9-5-8-12-23(19)27-18-20/h5-14,17-18,26H,3-4,15-16H2,1-2H3/p+1/b29-28+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.534 g/mol  logS: -6.06848  SlogP: 5.14  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309557  Sterimol/B1: 2.34478  Sterimol/B2: 3.93622  Sterimol/B3: 5.56424
  Sterimol/B4: 7.96539  Sterimol/L: 22.6835 
 
 Surface and Volume Properties
  Accessible surface: 732.928  Positive charged surface: 466.451  Negative charged surface: 250.671  Volume: 416.75
  Hydrophobic surface: 638.561  Hydrophilic surface: 94.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02410272
NCID-ZINC04824472