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ANALYTICONDISCOVERY-ZINC04236293

 MMsINC code: MMs00032100
Type: Ionized
Formula: C18H26N3O2+
SMILES:   O=C1N2C(C3CC(C2)C[NH2+]C3)=CC=C1NC(=O)C1CCCCC1
InChI:   InChI=1/C18H25N3O2/c22-17(13-4-2-1-3-5-13)20-15-6-7-16-14-8-12(9-19-10-14)11-21(16)18(15)23/h6-7,12-14,19H,1-5,8-11H2,(H,20,22)/p+1/t12-,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -3.0506  SlogP: 0.506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503916  Sterimol/B1: 2.60873  Sterimol/B2: 3.55776  Sterimol/B3: 4.01436
  Sterimol/B4: 5.80114  Sterimol/L: 16.841 
 
 Surface and Volume Properties
  Accessible surface: 558.343  Positive charged surface: 449.874  Negative charged surface: 108.469  Volume: 314.375
  Hydrophobic surface: 455.283  Hydrophilic surface: 103.06
 
 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:


MMs00032099
ANALYTICONDISCOVERY-ZINC04236293