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NIH-ZINC04388873

 MMsINC code: MMs02535171
Type: Ionized
Formula: C25H32N3O7+
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NC1CC[NH+](CC1)CC(=O)Nc1cc(ccc1)C(O
C)=O
InChI:   InChI=1/C25H31N3O7/c1-32-20-13-17(14-21(33-2)23(20)34-3)24(30)27-18-8-10-28(11-9-18)15-22(29)26-19-7-5-6-16(12-19)25(31)35-4/h5-7,12-14,18H,8-11,15H2,1-4H3,(H,26,29)(H,27,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.545 g/mol  logS: -4.48619  SlogP: 0.9148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031262  Sterimol/B1: 2.38243  Sterimol/B2: 3.66238  Sterimol/B3: 5.51095
  Sterimol/B4: 8.0078  Sterimol/L: 22.4218 
 
 Surface and Volume Properties
  Accessible surface: 848.924  Positive charged surface: 665.155  Negative charged surface: 183.769  Volume: 463.5
  Hydrophobic surface: 693.72  Hydrophilic surface: 155.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs02535170
NIH-ZINC04388873