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PUBCHEM-ZINC05932670

 MMsINC code: MMs03450586
Type: Ionized
Formula: C24H29N4O+
SMILES:   O(C)c1c2c(c3c4c(n(c3c1)C)cccc4)c(ncc2)NCC[NH+]1CCCCC1
InChI:   InChI=1/C24H28N4O/c1-27-19-9-5-4-8-17(19)22-20(27)16-21(29-2)18-10-11-25-24(23(18)22)26-12-15-28-13-6-3-7-14-28/h4-5,8-11,16H,3,6-7,12-15H2,1-2H3,(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.523 g/mol  logS: -4.82096  SlogP: 3.7282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301811  Sterimol/B1: 2.50295  Sterimol/B2: 3.96192  Sterimol/B3: 4.36996
  Sterimol/B4: 8.71614  Sterimol/L: 18.1646 
 
 Surface and Volume Properties
  Accessible surface: 672.131  Positive charged surface: 524.794  Negative charged surface: 128.58  Volume: 399.875
  Hydrophobic surface: 626.755  Hydrophilic surface: 45.376
 
 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:


MMs03450585
PUBCHEM-ZINC05932670