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PUBCHEM-ZINC05785763

 MMsINC code: MMs03385403
Type: Ionized
Formula: C25H27N4+
SMILES:   [NH+]1(CCCCC1)CCn1c2c(nc1\N=C/c1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C25H26N4/c1-6-15-28(16-7-1)17-18-29-24-14-5-4-13-23(24)27-25(29)26-19-21-11-8-10-20-9-2-3-12-22(20)21/h2-5,8-14,19H,1,6-7,15-18H2/p+1/b26-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.519 g/mol  logS: -6.7306  SlogP: 4.2753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114312  Sterimol/B1: 2.29614  Sterimol/B2: 3.474  Sterimol/B3: 5.39222
  Sterimol/B4: 9.87724  Sterimol/L: 17.3772 
 
 Surface and Volume Properties
  Accessible surface: 676.24  Positive charged surface: 454.224  Negative charged surface: 213.466  Volume: 401
  Hydrophobic surface: 627.26  Hydrophilic surface: 48.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03385402
PUBCHEM-ZINC05785763