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NIH-ZINC04041202

 MMsINC code: MMs02528891
Type: Ionized
Formula: C25H26N3O5+
SMILES:   o1c2c(cc1C(=O)C=1C(N(CCC[NH+]3CCOCC3)C(=O)C=1O)c1ncccc1)cccc
2
InChI:   InChI=1/C25H25N3O5/c29-23(20-16-17-6-1-2-8-19(17)33-20)21-22(18-7-3-4-9-26-18)28(25(31)24(21)30)11-5-10-27-12-14-32-15-13-27/h1-4,6-9,16,22,30H,5,10-15H2/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.499 g/mol  logS: -4.72238  SlogP: 1.8068  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.192023  Sterimol/B1: 2.43952  Sterimol/B2: 4.64899  Sterimol/B3: 6.45396
  Sterimol/B4: 10.2053  Sterimol/L: 16.7248 
 
 Surface and Volume Properties
  Accessible surface: 715.916  Positive charged surface: 489.401  Negative charged surface: 222.561  Volume: 424.875
  Hydrophobic surface: 556.092  Hydrophilic surface: 159.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs02528885
NIH-ZINC04041202