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FDA-ZINC03831198

 MMsINC code: MMs01727132
Type: Ionized
Formula: C26H30N3O6+
SMILES:   O(C(=O)C1C(C(C(OC)=O)C(N=C1C)=C)c1cc([N+](=O)[O-])ccc1)CC[NH
+](Cc1ccccc1)C
InChI:   InChI=1/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,22-24H,1,13-14,16H2,2-4H3/p+1/t22-,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.541 g/mol  logS: -5.1995  SlogP: 2.5965  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.196172  Sterimol/B1: 4.65161  Sterimol/B2: 4.78181  Sterimol/B3: 6.70035
  Sterimol/B4: 8.30348  Sterimol/L: 16.9043 
 
 Surface and Volume Properties
  Accessible surface: 777.658  Positive charged surface: 498.356  Negative charged surface: 279.303  Volume: 467.125
  Hydrophobic surface: 599.215  Hydrophilic surface: 178.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01727124
FDA-ZINC03831198