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AURORAFEINCHEMIE-ZINC02155977

 MMsINC code: MMs00451835
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)=136.208 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: 0.28883  Sterimol/B1: 2.34195  Sterimol/B2: 3.89137  Sterimol/B3: 5.51384
  Sterimol/B4: 10.3431  Sterimol/L: 14.4554 
 
 Surface and Volume Properties
  Accessible surface: 609.44  Positive charged surface: 412.233  Negative charged surface: 191.434  Volume: 352.125
  Hydrophobic surface: 509.61  Hydrophilic surface: 99.83
 
 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.