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TIMTEC-ZINC00110710

 MMsINC code: MMs03945901
Type: Neutral
Formula: C18H30N3O3+
SMILES:   O1C(CCC=C(C)C)(C)C(O)(N(CCC[n+]2cc[nH]c2C)C1=O)C
InChI:   InChI=1/C18H29N3O3/c1-14(2)8-6-9-17(4)18(5,23)21(16(22)24-17)12-7-11-20-13-10-19-15(20)3/h8,10,13,23H,6-7,9,11-12H2,1-5H3/p+1/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=65.0917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.456 g/mol  logS: -2.72048  SlogP: 2.93292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641749  Sterimol/B1: 2.4965  Sterimol/B2: 2.92986  Sterimol/B3: 4.63901
  Sterimol/B4: 6.08904  Sterimol/L: 18.8778 
 
 Surface and Volume Properties
  Accessible surface: 630.569  Positive charged surface: 467.137  Negative charged surface: 163.432  Volume: 346.5
  Hydrophobic surface: 415.459  Hydrophilic surface: 215.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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: no related molecules available.