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AURORAFEINCHEMIE-ZINC02944456

 MMsINC code: MMs00455506
Type: Ionized
Formula: C20H25N2O4+
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(N)=CC=3)C([NH2+]C)CCc2cc1OC
InChI:   InChI=1/C20H24N2O4/c1-22-15-8-5-11-9-17(24-2)19(25-3)20(26-4)18(11)12-6-7-14(21)16(23)10-13(12)15/h6-7,9-10,15,22H,5,8H2,1-4H3,(H2,21,23)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.43 g/mol  logS: -3.41151  SlogP: 0.95547  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.223807  Sterimol/B1: 2.156  Sterimol/B2: 2.9065  Sterimol/B3: 6.2645
  Sterimol/B4: 7.20806  Sterimol/L: 14.716 
 
 Surface and Volume Properties
  Accessible surface: 599.545  Positive charged surface: 497.931  Negative charged surface: 101.615  Volume: 352
  Hydrophobic surface: 435.278  Hydrophilic surface: 164.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00455505
AURORAFEINCHEMIE-ZINC02944456