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AURORAFEINCHEMIE-ZINC02272344

 MMsINC code: MMs00452262
Type: Ionized
Formula: C14H30N3O+
SMILES:   O=C(NC1CC([NH2+]C(C1)(C)C)(C)C)NCCCC
InChI:   InChI=1/C14H29N3O/c1-6-7-8-15-12(18)16-11-9-13(2,3)17-14(4,5)10-11/h11,17H,6-10H2,1-5H3,(H2,15,16,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.07503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.414 g/mol  logS: -2.2523  SlogP: 1.3687  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0690279  Sterimol/B1: 3.33431  Sterimol/B2: 4.01492  Sterimol/B3: 4.53616
  Sterimol/B4: 5.09282  Sterimol/L: 16.783 
 
 Surface and Volume Properties
  Accessible surface: 548.335  Positive charged surface: 429.937  Negative charged surface: 118.397  Volume: 288.25
  Hydrophobic surface: 389.109  Hydrophilic surface: 159.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00452261
AURORAFEINCHEMIE-ZINC02272344