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AURORAFEINCHEMIE-ZINC00485916

 MMsINC code: MMs00446926
Type: Neutral
Formula: C18H25N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)NC3CCCCC3)C2)=CC=C1
InChI:   InChI=1/C18H25N3O2/c22-17-8-4-7-16-14-9-13(11-21(16)17)10-20(12-14)18(23)19-15-5-2-1-3-6-15/h4,7-8,13-15H,1-3,5-6,9-12H2,(H,19,23)/t13-,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.417 g/mol  logS: -2.59435  SlogP: 2.2627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173604  Sterimol/B1: 2.77768  Sterimol/B2: 2.80855  Sterimol/B3: 5.05434
  Sterimol/B4: 7.39996  Sterimol/L: 13.9202 
 
 Surface and Volume Properties
  Accessible surface: 531.507  Positive charged surface: 397.373  Negative charged surface: 134.134  Volume: 311.125
  Hydrophobic surface: 480.47  Hydrophilic surface: 51.037
 
 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.