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AURORAFEINCHEMIE-ZINC03999445

 MMsINC code: MMs00460066
Type: Ionized
Formula: C20H26N3O3+
SMILES:   Oc1cc(NCC(O)C[NH+]2CC3CC(CN4C3=CC=CC4=O)C2)ccc1
InChI:   InChI=1/C20H25N3O3/c24-17-4-1-3-16(8-17)21-9-18(25)13-22-10-14-7-15(12-22)19-5-2-6-20(26)23(19)11-14/h1-6,8,14-15,18,21,24-25H,7,9-13H2/p+1/t14-,15+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -2.11522  SlogP: -0.0181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116894  Sterimol/B1: 2.8865  Sterimol/B2: 4.17788  Sterimol/B3: 5.21097
  Sterimol/B4: 6.38767  Sterimol/L: 16.514 
 
 Surface and Volume Properties
  Accessible surface: 615.733  Positive charged surface: 429.483  Negative charged surface: 186.25  Volume: 348
  Hydrophobic surface: 481.246  Hydrophilic surface: 134.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00460065
AURORAFEINCHEMIE-ZINC03999445