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ANALYTICONDISCOVERY-ZINC04236307

 MMsINC code: MMs00032118
Type: Ionized
Formula: C17H26N3O2+
SMILES:   O=C1N2C(C3CC(C2)C[NH2+]C3)=CC=C1NC(=O)CC(C)(C)C
InChI:   InChI=1/C17H25N3O2/c1-17(2,3)7-15(21)19-13-4-5-14-12-6-11(8-18-9-12)10-20(14)16(13)22/h4-5,11-12,18H,6-10H2,1-3H3,(H,19,21)/p+1/t11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.414 g/mol  logS: -2.95087  SlogP: 0.3619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674409  Sterimol/B1: 2.3447  Sterimol/B2: 2.90287  Sterimol/B3: 4.70692
  Sterimol/B4: 6.32705  Sterimol/L: 16.0321 
 
 Surface and Volume Properties
  Accessible surface: 552.925  Positive charged surface: 434.345  Negative charged surface: 118.58  Volume: 309.625
  Hydrophobic surface: 402.808  Hydrophilic surface: 150.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00032117
ANALYTICONDISCOVERY-ZINC04236307