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ENAMINE-ZINC03307591

 MMsINC code: MMs01362070
Type: Neutral
Formula: C18H33N4O3+
SMILES:   O=C1N(C[NH+](CC(=O)NC(C)(C)C)CC)C(=O)NC12CCC(CC2)C
InChI:   InChI=1/C18H32N4O3/c1-6-21(11-14(23)19-17(3,4)5)12-22-15(24)18(20-16(22)25)9-7-13(2)8-10-18/h13H,6-12H2,1-5H3,(H,19,23)(H,20,25)/p+1/t13-,18+

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Potential Energy
Epot(MMFF94)=1.14281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.487 g/mol  logS: -3.08126  SlogP: 0.2641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735948  Sterimol/B1: 2.52517  Sterimol/B2: 3.62782  Sterimol/B3: 4.2967
  Sterimol/B4: 6.51577  Sterimol/L: 19.3131 
 
 Surface and Volume Properties
  Accessible surface: 637.541  Positive charged surface: 477.91  Negative charged surface: 159.632  Volume: 363.875
  Hydrophobic surface: 438.954  Hydrophilic surface: 198.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs01362071
ENAMINE-ZINC03307591