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NIH-ZINC04057301

 MMsINC code: MMs02529783
Type: Ionized
Formula: C26H34N5O3+
SMILES:   O(C)c1cc(Nc2nc3c(cccc3)c(c2)C(=O)NCCC[NH+]2CCN(CC2)C)ccc1OC
InChI:   InChI=1/C26H33N5O3/c1-30-13-15-31(16-14-30)12-6-11-27-26(32)21-18-25(29-22-8-5-4-7-20(21)22)28-19-9-10-23(33-2)24(17-19)34-3/h4-5,7-10,17-18H,6,11-16H2,1-3H3,(H,27,32)(H,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.59 g/mol  logS: -4.27389  SlogP: 1.9458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426856  Sterimol/B1: 3.44751  Sterimol/B2: 3.5781  Sterimol/B3: 4.7731
  Sterimol/B4: 11.7297  Sterimol/L: 22.0534 
 
 Surface and Volume Properties
  Accessible surface: 831.533  Positive charged surface: 659.515  Negative charged surface: 167.077  Volume: 468.5
  Hydrophobic surface: 713.992  Hydrophilic surface: 117.541
 
 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:


MMs02529782
NIH-ZINC04057301