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AURORAFEINCHEMIE-ZINC02155979

 MMsINC code: MMs00451836
Type: Neutral
Formula: C22H21N3O3
SMILES:   O(C)c1cc(ccc1)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)C
InChI:   InChI=1/C22H21N3O3/c1-24-12-19(26)25-18(22(24)27)11-16-15-8-3-4-9-17(15)23-20(16)21(25)13-6-5-7-14(10-13)28-2/h3-10,18,21,23H,11-12H2,1-2H3/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -4.08541  SlogP: 2.58667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972035  Sterimol/B1: 2.00596  Sterimol/B2: 3.90703  Sterimol/B3: 3.93977
  Sterimol/B4: 12.1138  Sterimol/L: 15.6641 
 
 Surface and Volume Properties
  Accessible surface: 605.748  Positive charged surface: 434.71  Negative charged surface: 166.727  Volume: 350.75
  Hydrophobic surface: 525.665  Hydrophilic surface: 80.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.