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PUBCHEM-ZINC02011710

 MMsINC code: MMs02849679
Type: Ionized
Formula: C24H23N4O2+
SMILES:   O=C1NC(=O)C(=C1c1c2c(n(c1)CCC[NH3+])cccc2)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H22N4O2/c1-27-13-17(15-7-2-4-9-19(15)27)21-22(24(30)26-23(21)29)18-14-28(12-6-11-25)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12,25H2,1H3,(H,26,29,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.474 g/mol  logS: -4.59662  SlogP: 2.9578  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198933  Sterimol/B1: 2.14303  Sterimol/B2: 5.72081  Sterimol/B3: 6.70773
  Sterimol/B4: 8.16476  Sterimol/L: 15.2233 
 
 Surface and Volume Properties
  Accessible surface: 655.058  Positive charged surface: 434.291  Negative charged surface: 215.901  Volume: 390.25
  Hydrophobic surface: 450.599  Hydrophilic surface: 204.459
 
 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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Parent related molecule:


MMs02849678
PUBCHEM-ZINC02011710