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CHEMBLOCK-ZINC04629048

MMsINC code: MMs00566898

Type: Ionized
Formula: C20H17N2O4+
SMILES:   O1c2cc(ccc2OC1)C1[NH2+]Cc2c(-n3c1ccc3)cc1OCOc1c2
InChI:   InChI=1/C20H16N2O4/c1-2-14-20(12-3-4-16-17(6-12)24-10-23-16)21-9-13-7-18-19(26-11-25-18)8-15(13)22(14)5-1/h1-8,20-21H,9-11H2/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.0884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.366 g/mol  logS: -3.2155  SlogP: 2.463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14149  Sterimol/B1: 2.47755  Sterimol/B2: 2.76803  Sterimol/B3: 5.47218
  Sterimol/B4: 7.64668  Sterimol/L: 16.4776 
 
 Surface and Volume Properties
  Accessible surface: 562.004  Positive charged surface: 370.223  Negative charged surface: 191.781  Volume: 318.25
  Hydrophobic surface: 406.106  Hydrophilic surface: 155.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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MMs00566897
CHEMBLOCK-ZINC04629048