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TIMTEC-ZINC00099958

 MMsINC code: MMs03945820
Type: Neutral
Formula: C20H29N2O+
SMILES:   Oc1c(cc(cc1C(C)(C)C)-c1[n+]2c([nH]c1)CCC2)C(C)(C)C
InChI:   InChI=1/C20H28N2O/c1-19(2,3)14-10-13(11-15(18(14)23)20(4,5)6)16-12-21-17-8-7-9-22(16)17/h10-12,23H,7-9H2,1-6H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.465 g/mol  logS: -5.52167  SlogP: 4.48237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885004  Sterimol/B1: 2.09175  Sterimol/B2: 3.60983  Sterimol/B3: 3.67252
  Sterimol/B4: 9.16883  Sterimol/L: 13.8752 
 
 Surface and Volume Properties
  Accessible surface: 570.043  Positive charged surface: 427.304  Negative charged surface: 142.739  Volume: 335.25
  Hydrophobic surface: 384.762  Hydrophilic surface: 185.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: no related molecules available.