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CHEMDIV-ZINC03895703

 MMsINC code: MMs00917552
Type: Ionized
Formula: C19H38N3O2+
SMILES:   O=C(NC(C(C)C)C(=O)NCC[NH+](CC)CC)C1CCC(CC1)C
InChI:   InChI=1/C19H37N3O2/c1-6-22(7-2)13-12-20-19(24)17(14(3)4)21-18(23)16-10-8-15(5)9-11-16/h14-17H,6-13H2,1-5H3,(H,20,24)(H,21,23)/p+1/t15-,16+,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.532 g/mol  logS: -3.56409  SlogP: 0.9944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892484  Sterimol/B1: 2.55884  Sterimol/B2: 4.71971  Sterimol/B3: 6.4191
  Sterimol/B4: 7.37267  Sterimol/L: 14.915 
 
 Surface and Volume Properties
  Accessible surface: 662.925  Positive charged surface: 515.41  Negative charged surface: 147.515  Volume: 378.625
  Hydrophobic surface: 511.596  Hydrophilic surface: 151.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs00917551
CHEMDIV-ZINC03895703