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NIH-ZINC04056993

 MMsINC code: MMs02529617
Type: Ionized
Formula: C25H29N4O2+
SMILES:   O(C)c1ccc(N2CC[NH+](CC2)C(CNC(=O)c2ccccc2)c2cccnc2)cc1
InChI:   InChI=1/C25H28N4O2/c1-31-23-11-9-22(10-12-23)28-14-16-29(17-15-28)24(21-8-5-13-26-18-21)19-27-25(30)20-6-3-2-4-7-20/h2-13,18,24H,14-17,19H2,1H3,(H,27,30)/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -3.83524  SlogP: 2.0619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735226  Sterimol/B1: 3.68693  Sterimol/B2: 4.11317  Sterimol/B3: 4.59759
  Sterimol/B4: 10.4573  Sterimol/L: 19.6902 
 
 Surface and Volume Properties
  Accessible surface: 720.882  Positive charged surface: 520.86  Negative charged surface: 200.022  Volume: 425
  Hydrophobic surface: 652.393  Hydrophilic surface: 68.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02529616
NIH-ZINC04056993