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CHEMDIV-ZINC06725168

 MMsINC code: MMs01002264
Type: Ionized
Formula: C24H29N4O2+
SMILES:   O(CC(=O)Nc1cc2c(nc(N3CC[NH+](CC3)C)cc2C)cc1)c1cc(ccc1)C
InChI:   InChI=1/C24H28N4O2/c1-17-5-4-6-20(13-17)30-16-24(29)25-19-7-8-22-21(15-19)18(2)14-23(26-22)28-11-9-27(3)10-12-28/h4-8,13-15H,9-12,16H2,1-3H3,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -5.22908  SlogP: 2.20384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195275  Sterimol/B1: 3.37951  Sterimol/B2: 3.74442  Sterimol/B3: 4.03114
  Sterimol/B4: 6.16166  Sterimol/L: 23.2198 
 
 Surface and Volume Properties
  Accessible surface: 742.284  Positive charged surface: 533.387  Negative charged surface: 203.446  Volume: 413.875
  Hydrophobic surface: 610.549  Hydrophilic surface: 131.735
 
 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:


MMs01002263
CHEMDIV-ZINC06725168