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AURORAFEINCHEMIE-ZINC04060931

MMsINC code: MMs00464765

Type: Neutral
Formula: C18H21N3O2
SMILES:   O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2C)CCC
InChI:   InChI=1/C18H21N3O2/c1-3-8-20-10-16(22)21-11(2)17-13(9-15(21)18(20)23)12-6-4-5-7-14(12)19-17/h4-7,11,15,19H,3,8-10H2,1-2H3/t11-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=121.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.385 g/mol  logS: -3.12332  SlogP: 2.32987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404573  Sterimol/B1: 3.00631  Sterimol/B2: 3.69924  Sterimol/B3: 3.714
  Sterimol/B4: 6.48672  Sterimol/L: 17.041 
 
 Surface and Volume Properties
  Accessible surface: 540.329  Positive charged surface: 362.191  Negative charged surface: 172.131  Volume: 300.875
  Hydrophobic surface: 424.681  Hydrophilic surface: 115.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.