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CHEMDIV-ZINC00167663

 MMsINC code: MMs00835147
Type: Ionized
Formula: C17H30NO+
SMILES:   Oc1c(cc(cc1C(C)C)C[NH+](CC)CC)C(C)C
InChI:   InChI=1/C17H29NO/c1-7-18(8-2)11-14-9-15(12(3)4)17(19)16(10-14)13(5)6/h9-10,12-13,19H,7-8,11H2,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.433 g/mol  logS: -3.90623  SlogP: 3.3301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195188  Sterimol/B1: 2.14877  Sterimol/B2: 3.35135  Sterimol/B3: 5.59984
  Sterimol/B4: 8.24233  Sterimol/L: 13.2573 
 
 Surface and Volume Properties
  Accessible surface: 561.81  Positive charged surface: 421.801  Negative charged surface: 140.009  Volume: 310.375
  Hydrophobic surface: 403.871  Hydrophilic surface: 157.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00835146
CHEMDIV-ZINC00167663