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NIH-ZINC04099697

 MMsINC code: MMs02531089
Type: Ionized
Formula: C26H30N5O4+
SMILES:   O(C)c1cc(NC(=O)C[NH+]2CCN(CC2)c2ncccc2)c(OC)cc1NC(=O)c1ccccc
1
InChI:   InChI=1/C26H29N5O4/c1-34-22-17-21(29-26(33)19-8-4-3-5-9-19)23(35-2)16-20(22)28-25(32)18-30-12-14-31(15-13-30)24-10-6-7-11-27-24/h3-11,16-17H,12-15,18H2,1-2H3,(H,28,32)(H,29,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.557 g/mol  logS: -4.45493  SlogP: 1.6947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289464  Sterimol/B1: 2.41392  Sterimol/B2: 2.8896  Sterimol/B3: 4.7128
  Sterimol/B4: 9.45785  Sterimol/L: 25.0439 
 
 Surface and Volume Properties
  Accessible surface: 826.393  Positive charged surface: 619.989  Negative charged surface: 206.404  Volume: 466
  Hydrophobic surface: 705.918  Hydrophilic surface: 120.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs02531088
NIH-ZINC04099697