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MAYBRIDGE-ZINC01034256

 MMsINC code: MMs02150697
Type: Ionized
Formula: C28H27N4O2+
SMILES:   o1nc(-c2ccccc2)c(NC(=O)N2CC[NH+](CC2)C2c3c(-c4c2cccc4)cccc3)
c1C
InChI:   InChI=1/C28H26N4O2/c1-19-25(26(30-34-19)20-9-3-2-4-10-20)29-28(33)32-17-15-31(16-18-32)27-23-13-7-5-11-21(23)22-12-6-8-14-24(22)27/h2-14,27H,15-18H2,1H3,(H,29,33)/p+1

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Potential Energy
Epot(MMFF94)=103.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.55 g/mol  logS: -7.01614  SlogP: 4.24792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140831  Sterimol/B1: 2.13338  Sterimol/B2: 3.8262  Sterimol/B3: 6.28576
  Sterimol/B4: 9.76396  Sterimol/L: 17.7364 
 
 Surface and Volume Properties
  Accessible surface: 746.814  Positive charged surface: 444.11  Negative charged surface: 296.36  Volume: 448.25
  Hydrophobic surface: 686.004  Hydrophilic surface: 60.81
 
 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: 0
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Parent related molecule:


MMs02150696
MAYBRIDGE-ZINC01034256