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ANALYTICONDISCOVERY-ZINC08300449

 MMsINC code: MMs00041721
Type: Ionized
Formula: C15H28N3O2+
SMILES:   O1CCN(CC1)C(=O)NCC1[NH+]2CC(C(C1)CC2)CC
InChI:   InChI=1/C15H27N3O2/c1-2-12-11-18-4-3-13(12)9-14(18)10-16-15(19)17-5-7-20-8-6-17/h12-14H,2-11H2,1H3,(H,16,19)/p+1/t12-,13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=26.6927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.408 g/mol  logS: -1.35963  SlogP: -0.2685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14632  Sterimol/B1: 2.24078  Sterimol/B2: 3.58796  Sterimol/B3: 4.49843
  Sterimol/B4: 7.33206  Sterimol/L: 14.3128 
 
 Surface and Volume Properties
  Accessible surface: 528.555  Positive charged surface: 465.98  Negative charged surface: 62.5759  Volume: 292.875
  Hydrophobic surface: 452.756  Hydrophilic surface: 75.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00041720
ANALYTICONDISCOVERY-ZINC08300449