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CHEMBRIDGE-ZINC05018624

 MMsINC code: MMs00827528
Type: Neutral
Formula: C20H21N3O7
SMILES:   O(C)c1cc(\C=C(\NC(=O)c2ccccc2)/C(=O)NCCO)c([N+](=O)[O-])cc1O
C
InChI:   InChI=1/C20H21N3O7/c1-29-17-11-14(16(23(27)28)12-18(17)30-2)10-15(20(26)21-8-9-24)22-19(25)13-6-4-3-5-7-13/h3-7,10-12,24H,8-9H2,1-2H3,(H,21,26)(H,22,25)/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.402 g/mol  logS: -4.7313  SlogP: 1.4914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143158  Sterimol/B1: 2.26125  Sterimol/B2: 4.96202  Sterimol/B3: 6.00622
  Sterimol/B4: 7.77055  Sterimol/L: 18.701 
 
 Surface and Volume Properties
  Accessible surface: 671.344  Positive charged surface: 437.045  Negative charged surface: 234.3  Volume: 368.75
  Hydrophobic surface: 484.303  Hydrophilic surface: 187.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules: no related molecules available.