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ANALYTICONDISCOVERY-ZINC05396435

 MMsINC code: MMs00035799
Type: Neutral
Formula: C16H23N3O2
SMILES:   O=C1N2C(C3CC(C2)CNC3)=CC=C1NC(=O)C(C)(C)C
InChI:   InChI=1/C16H23N3O2/c1-16(2,3)15(21)18-12-4-5-13-11-6-10(7-17-8-11)9-19(13)14(12)20/h4-5,10-11,17H,6-9H2,1-3H3,(H,18,21)/t10-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.379 g/mol  logS: -1.83314  SlogP: 0.998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883257  Sterimol/B1: 2.70792  Sterimol/B2: 2.76614  Sterimol/B3: 4.856
  Sterimol/B4: 5.58661  Sterimol/L: 14.2249 
 
 Surface and Volume Properties
  Accessible surface: 513.355  Positive charged surface: 383.269  Negative charged surface: 130.087  Volume: 286.25
  Hydrophobic surface: 384.459  Hydrophilic surface: 128.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00035800
ANALYTICONDISCOVERY-ZINC05396435