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NCID-ZINC05551879

 MMsINC code: MMs02474458
Type: Ionized
Formula: C20H25N2O5+
SMILES:   O(C)c1ccc2c(C34C5(C(C5)\C(=N/O)\C3OC(=O)C)C([NH+](CC4)C)C2)c
1O
InChI:   InChI=1/C20H24N2O5/c1-10(23)27-18-16(21-25)12-9-20(12)14-8-11-4-5-13(26-3)17(24)15(11)19(18,20)6-7-22(14)2/h4-5,12,14,18,24-25H,6-9H2,1-3H3/p+1/b21-16-/t12-,14-,18+,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.429 g/mol  logS: -2.03436  SlogP: 0.26347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242899  Sterimol/B1: 3.17845  Sterimol/B2: 3.69136  Sterimol/B3: 5.19017
  Sterimol/B4: 8.17921  Sterimol/L: 13.3611 
 
 Surface and Volume Properties
  Accessible surface: 574.799  Positive charged surface: 434.072  Negative charged surface: 140.727  Volume: 351
  Hydrophobic surface: 411.38  Hydrophilic surface: 163.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs02474457
NCID-ZINC05551879