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CHEMBRIDGE-ZINC04256638

 MMsINC code: MMs00766694
Type: Neutral
Formula: C24H31N4+
SMILES:   [NH+]1(CCN(CC1)c1nc(c2cc(ccc2n1)C)-c1ccccc1)CCCCC
InChI:   InChI=1/C24H30N4/c1-3-4-8-13-27-14-16-28(17-15-27)24-25-22-12-11-19(2)18-21(22)23(26-24)20-9-6-5-7-10-20/h5-7,9-12,18H,3-4,8,13-17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.54 g/mol  logS: -7.11443  SlogP: 3.50032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309451  Sterimol/B1: 3.15204  Sterimol/B2: 3.98367  Sterimol/B3: 6.24511
  Sterimol/B4: 6.28068  Sterimol/L: 20.8025 
 
 Surface and Volume Properties
  Accessible surface: 732.474  Positive charged surface: 538.254  Negative charged surface: 188.25  Volume: 403.5
  Hydrophobic surface: 647.968  Hydrophilic surface: 84.506
 
 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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Ions/Tautomers related molecules


MMs00766695
CHEMBRIDGE-ZINC04256638