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AURORAFEINCHEMIE-ZINC05241220

 MMsINC code: MMs00473005
Type: Neutral
Formula: C22H31N3O2
SMILES:   O=C(N1CCC(CC1)C(=O)NC1CCCCC1)C1NCc2c(C1)cccc2
InChI:   InChI=1/C22H31N3O2/c26-21(24-19-8-2-1-3-9-19)16-10-12-25(13-11-16)22(27)20-14-17-6-4-5-7-18(17)15-23-20/h4-7,16,19-20,23H,1-3,8-15H2,(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.509 g/mol  logS: -3.3284  SlogP: 2.65477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763556  Sterimol/B1: 2.5981  Sterimol/B2: 2.68379  Sterimol/B3: 5.71726
  Sterimol/B4: 7.59386  Sterimol/L: 18.772 
 
 Surface and Volume Properties
  Accessible surface: 664.162  Positive charged surface: 484.404  Negative charged surface: 179.758  Volume: 374.625
  Hydrophobic surface: 571.98  Hydrophilic surface: 92.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.