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IBS-ZINC04812948

 MMsINC code: MMs01896570
Type: Ionized
Formula: C13H23N4O3+
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1=CNCC[NH+](CC)CC
InChI:   InChI=1/C13H22N4O3/c1-5-17(6-2)8-7-14-9-10-11(18)15(3)13(20)16(4)12(10)19/h9,14H,5-8H2,1-4H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.58158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.352 g/mol  logS: -0.89283  SlogP: -1.565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553079  Sterimol/B1: 2.57567  Sterimol/B2: 2.63102  Sterimol/B3: 4.69855
  Sterimol/B4: 6.44812  Sterimol/L: 15.7336 
 
 Surface and Volume Properties
  Accessible surface: 552.922  Positive charged surface: 428.827  Negative charged surface: 124.096  Volume: 284.375
  Hydrophobic surface: 384.753  Hydrophilic surface: 168.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01896569
IBS-ZINC04812948