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CHEMDIV-ZINC06797286

 MMsINC code: MMs01025788
Type: Ionized
Formula: C24H28N5O2+
SMILES:   O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NCCC[NH+](Cc1ccccc1)CC
InChI:   InChI=1/C24H27N5O2/c1-2-27(17-19-9-4-3-5-10-19)15-8-14-25-22(30)18-29-23-20(11-6-13-26-23)28-16-7-12-21(28)24(29)31/h3-7,9-13,16H,2,8,14-15,17-18H2,1H3,(H,25,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -3.31346  SlogP: 1.7102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646119  Sterimol/B1: 2.56368  Sterimol/B2: 2.92298  Sterimol/B3: 5.35088
  Sterimol/B4: 9.10018  Sterimol/L: 17.9107 
 
 Surface and Volume Properties
  Accessible surface: 731.869  Positive charged surface: 463.438  Negative charged surface: 268.431  Volume: 421.125
  Hydrophobic surface: 585.285  Hydrophilic surface: 146.584
 
 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:


MMs01025787
CHEMDIV-ZINC06797286