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IFLAB-ZINC04939838

 MMsINC code: MMs02067411
Type: Ionized
Formula: C23H26N5O2+
SMILES:   O(C)c1cc(ccc1)C(=O)Nc1cc(ccc1)-c1nnc(N2CC[NH+](CC2)C)cc1
InChI:   InChI=1/C23H25N5O2/c1-27-11-13-28(14-12-27)22-10-9-21(25-26-22)17-5-3-7-19(15-17)24-23(29)18-6-4-8-20(16-18)30-2/h3-10,15-16H,11-14H2,1-2H3,(H,24,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.494 g/mol  logS: -4.79612  SlogP: 1.7392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216339  Sterimol/B1: 2.49952  Sterimol/B2: 3.73692  Sterimol/B3: 4.43586
  Sterimol/B4: 9.4028  Sterimol/L: 21.0874 
 
 Surface and Volume Properties
  Accessible surface: 724.203  Positive charged surface: 515.304  Negative charged surface: 204.041  Volume: 401.75
  Hydrophobic surface: 577.76  Hydrophilic surface: 146.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02067410
IFLAB-ZINC04939838