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CHEMBLOCK-ZINC04342786

MMsINC code: MMs00547659

Type: Ionized
Formula: C17H28NO+
SMILES:   OC1(CC([NH+](CC1C)C)C)Cc1ccc(cc1)CC
InChI:   InChI=1/C17H27NO/c1-5-15-6-8-16(9-7-15)11-17(19)10-14(3)18(4)12-13(17)2/h6-9,13-14,19H,5,10-12H2,1-4H3/p+1/t13-,14+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.417 g/mol  logS: -3.16137  SlogP: 1.46554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747766  Sterimol/B1: 3.44493  Sterimol/B2: 3.5566  Sterimol/B3: 4.68018
  Sterimol/B4: 5.22037  Sterimol/L: 16.1336 
 
 Surface and Volume Properties
  Accessible surface: 533.102  Positive charged surface: 406.971  Negative charged surface: 126.132  Volume: 299.125
  Hydrophobic surface: 425.972  Hydrophilic surface: 107.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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MMs00547658
CHEMBLOCK-ZINC04342786