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CHEMDIV-ZINC05150829

 MMsINC code: MMs00992990
Type: Ionized
Formula: C24H32N5O+
SMILES:   O=C(NCC[NH+]1CCCC1)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C
InChI:   InChI=1/C24H31N5O/c1-17-21(11-12-22(30)25-13-16-28-14-7-8-15-28)18(2)26-24-23(17)19(3)27-29(24)20-9-5-4-6-10-20/h4-6,9-10H,7-8,11-16H2,1-3H3,(H,25,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.554 g/mol  logS: -4.98049  SlogP: 2.07323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280088  Sterimol/B1: 2.60025  Sterimol/B2: 3.15557  Sterimol/B3: 4.2995
  Sterimol/B4: 8.87425  Sterimol/L: 22.0304 
 
 Surface and Volume Properties
  Accessible surface: 743.143  Positive charged surface: 524.368  Negative charged surface: 213.965  Volume: 423.25
  Hydrophobic surface: 659.379  Hydrophilic surface: 83.764
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00992989
CHEMDIV-ZINC05150829