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CHEMDIV-ZINC04115511

 MMsINC code: MMs00927541
Type: Ionized
Formula: C21H38N3O2+
SMILES:   O=C1N(CC(C1)C(=O)NCCC[NH+]1CCC(CC1)C)C1CCCCCC1
InChI:   InChI=1/C21H37N3O2/c1-17-9-13-23(14-10-17)12-6-11-22-21(26)18-15-20(25)24(16-18)19-7-4-2-3-5-8-19/h17-19H,2-16H2,1H3,(H,22,26)/p+1/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.7694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.554 g/mol  logS: -2.94793  SlogP: 1.3788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391671  Sterimol/B1: 2.25377  Sterimol/B2: 3.70029  Sterimol/B3: 4.07096
  Sterimol/B4: 7.72423  Sterimol/L: 20.947 
 
 Surface and Volume Properties
  Accessible surface: 697.999  Positive charged surface: 579.058  Negative charged surface: 118.941  Volume: 393.5
  Hydrophobic surface: 581.553  Hydrophilic surface: 116.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00927540
CHEMDIV-ZINC04115511