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ENAMINE-ZINC06538847

 MMsINC code: MMs01668612
Type: Neutral
Formula: C17H32N3O3+
SMILES:   O(C(=O)CNC(=O)NCC1([NH+]2CCCCC2)CCCCC1)CC
InChI:   InChI=1/C17H31N3O3/c1-2-23-15(21)13-18-16(22)19-14-17(9-5-3-6-10-17)20-11-7-4-8-12-20/h2-14H2,1H3,(H2,18,19,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.615497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.461 g/mol  logS: -2.4385  SlogP: 0.6204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0901091  Sterimol/B1: 3.39435  Sterimol/B2: 4.16184  Sterimol/B3: 5.58845
  Sterimol/B4: 6.05445  Sterimol/L: 17.3548 
 
 Surface and Volume Properties
  Accessible surface: 605.86  Positive charged surface: 500.205  Negative charged surface: 105.655  Volume: 337
  Hydrophobic surface: 487.763  Hydrophilic surface: 118.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01668613
ENAMINE-ZINC06538847