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NIH-ZINC06529337

 MMsINC code: MMs02538627
Type: Ionized
Formula: C26H31N4O3+
SMILES:   O(C)c1ccccc1N1CC[NH+](CC1)C(CNC(=O)c1cc(OC)ccc1)c1cccnc1
InChI:   InChI=1/C26H30N4O3/c1-32-22-9-5-7-20(17-22)26(31)28-19-24(21-8-6-12-27-18-21)30-15-13-29(14-16-30)23-10-3-4-11-25(23)33-2/h3-12,17-18,24H,13-16,19H2,1-2H3,(H,28,31)/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.559 g/mol  logS: -3.88562  SlogP: 2.0705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547059  Sterimol/B1: 2.65339  Sterimol/B2: 3.79012  Sterimol/B3: 4.6424
  Sterimol/B4: 9.91211  Sterimol/L: 20.6935 
 
 Surface and Volume Properties
  Accessible surface: 757.322  Positive charged surface: 570.112  Negative charged surface: 187.21  Volume: 454
  Hydrophobic surface: 669.528  Hydrophilic surface: 87.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02538626
NIH-ZINC06529337