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CHEMDIV-ZINC06847201

 MMsINC code: MMs01047244
Type: Ionized
Formula: C17H29N4O3+
SMILES:   O=C1N(CC(=O)N2C1CCC2)CC(=O)NCCC[NH+]1CCCCC1
InChI:   InChI=1/C17H28N4O3/c22-15(18-7-5-10-19-8-2-1-3-9-19)12-20-13-16(23)21-11-4-6-14(21)17(20)24/h14H,1-13H2,(H,18,22)/p+1/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.444 g/mol  logS: -1.42691  SlogP: -1.6053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660405  Sterimol/B1: 3.55058  Sterimol/B2: 4.38209  Sterimol/B3: 4.5147
  Sterimol/B4: 4.97893  Sterimol/L: 18.2503 
 
 Surface and Volume Properties
  Accessible surface: 615.765  Positive charged surface: 499.718  Negative charged surface: 116.047  Volume: 336.375
  Hydrophobic surface: 478.539  Hydrophilic surface: 137.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01047243
CHEMDIV-ZINC06847201