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AURORAFEINCHEMIE-ZINC04084390

 MMsINC code: MMs00467766
Type: Neutral
Formula: C22H21N3O2
SMILES:   O=C1N2C(c3c1cccc3)c1[nH]c3c(c1CC2C(=O)NCCC)cccc3
InChI:   InChI=1/C22H21N3O2/c1-2-11-23-21(26)18-12-16-13-7-5-6-10-17(13)24-19(16)20-14-8-3-4-9-15(14)22(27)25(18)20/h3-10,18,20,24H,2,11-12H2,1H3,(H,23,26)/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.429 g/mol  logS: -4.64356  SlogP: 3.25947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491375  Sterimol/B1: 2.98225  Sterimol/B2: 3.69224  Sterimol/B3: 6.13109
  Sterimol/B4: 7.71232  Sterimol/L: 16.6432 
 
 Surface and Volume Properties
  Accessible surface: 618.237  Positive charged surface: 385.983  Negative charged surface: 227.194  Volume: 346.5
  Hydrophobic surface: 518.134  Hydrophilic surface: 100.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.