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IBS-ZINC02271973

 MMsINC code: MMs01820463
Type: Neutral
Formula: C27H26N5+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2c1[nH]c1c2cccc1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H25N5/c1-3-9-20(10-4-1)26(21-11-5-2-6-12-21)31-15-17-32(18-16-31)27-25-24(28-19-29-27)22-13-7-8-14-23(22)30-25/h1-14,19,26,30H,15-18H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.54 g/mol  logS: -6.18993  SlogP: 3.7011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830667  Sterimol/B1: 2.44072  Sterimol/B2: 3.3931  Sterimol/B3: 5.61614
  Sterimol/B4: 9.81151  Sterimol/L: 18.5156 
 
 Surface and Volume Properties
  Accessible surface: 714.919  Positive charged surface: 460.487  Negative charged surface: 249.38  Volume: 426.75
  Hydrophobic surface: 619.082  Hydrophilic surface: 95.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01820464
IBS-ZINC02271973