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ANALYTICONDISCOVERY-ZINC05414092

 MMsINC code: MMs00036894
Type: Ionized
Formula: C19H34N3O3+
SMILES:   O1CC[NH+](CC1)CCNC(=O)CC1CCN(CC1CC)C(=O)C1CC1
InChI:   InChI=1/C19H33N3O3/c1-2-15-14-22(19(24)16-3-4-16)7-5-17(15)13-18(23)20-6-8-21-9-11-25-12-10-21/h15-17H,2-14H2,1H3,(H,20,23)/p+1/t15-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=63.7371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.499 g/mol  logS: -1.53115  SlogP: -0.3075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478205  Sterimol/B1: 2.26807  Sterimol/B2: 3.08602  Sterimol/B3: 4.43007
  Sterimol/B4: 8.8899  Sterimol/L: 18.8089 
 
 Surface and Volume Properties
  Accessible surface: 663.414  Positive charged surface: 545.525  Negative charged surface: 117.889  Volume: 368.625
  Hydrophobic surface: 503.986  Hydrophilic surface: 159.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00036893
ANALYTICONDISCOVERY-ZINC05414092