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AURORAFEINCHEMIE-ZINC04073525

 MMsINC code: MMs00466426
Type: Neutral
Formula: C22H26N4O4
SMILES:   O1CCCC1CNC(=O)C(N1C(=O)C2(N(CCc3c2[nH]c2c3cccc2)C1=O)C)C
InChI:   InChI=1/C22H26N4O4/c1-13(19(27)23-12-14-6-5-11-30-14)26-20(28)22(2)18-16(9-10-25(22)21(26)29)15-7-3-4-8-17(15)24-18/h3-4,7-8,13-14,24H,5-6,9-12H2,1-2H3,(H,23,27)/t13-,14-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -3.8451  SlogP: 2.19857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682457  Sterimol/B1: 2.27906  Sterimol/B2: 2.87671  Sterimol/B3: 5.91872
  Sterimol/B4: 6.14862  Sterimol/L: 20.5817 
 
 Surface and Volume Properties
  Accessible surface: 679.326  Positive charged surface: 466.533  Negative charged surface: 207.496  Volume: 384.625
  Hydrophobic surface: 540.168  Hydrophilic surface: 139.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.