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CHEMSTAR-ZINC03142817

 MMsINC code: MMs01083857
Type: Ionized
Formula: C25H29N4O2+
SMILES:   O=C(N1CC[NH+](CC1)CC(=O)Nc1c2c(nc(CC)c1C)cccc2)c1ccccc1
InChI:   InChI=1/C25H28N4O2/c1-3-21-18(2)24(20-11-7-8-12-22(20)26-21)27-23(30)17-28-13-15-29(16-14-28)25(31)19-9-5-4-6-10-19/h4-12H,3,13-17H2,1-2H3,(H,26,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -4.70796  SlogP: 2.08499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800575  Sterimol/B1: 2.27429  Sterimol/B2: 4.11946  Sterimol/B3: 5.15588
  Sterimol/B4: 8.71174  Sterimol/L: 19.0835 
 
 Surface and Volume Properties
  Accessible surface: 730.897  Positive charged surface: 487.45  Negative charged surface: 238.038  Volume: 424.25
  Hydrophobic surface: 622.05  Hydrophilic surface: 108.847
 
 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:


MMs01083856
CHEMSTAR-ZINC03142817