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AURORAFEINCHEMIE-ZINC04089625

 MMsINC code: MMs00468435
Type: Ionized
Formula: C17H23N2O3-
SMILES:   O=C([O-])C(NC(=O)N1CC(CC(C1)C)C)Cc1ccccc1
InChI:   InChI=1/C17H24N2O3/c1-12-8-13(2)11-19(10-12)17(22)18-15(16(20)21)9-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,18,22)(H,20,21)/p-1/t12-,13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.382 g/mol  logS: -2.74169  SlogP: 1.03507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205912  Sterimol/B1: 2.17694  Sterimol/B2: 4.72222  Sterimol/B3: 5.76573
  Sterimol/B4: 6.82599  Sterimol/L: 11.8787 
 
 Surface and Volume Properties
  Accessible surface: 528.304  Positive charged surface: 347.762  Negative charged surface: 180.541  Volume: 307.875
  Hydrophobic surface: 390.147  Hydrophilic surface: 138.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00468434
AURORAFEINCHEMIE-ZINC04089625