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NCID-ZINC01641269

 MMsINC code: MMs02283253
Type: Ionized
Formula: C17H28NO+
SMILES:   OC(C(C[NH+]1CCCCC1)C)(CC)c1ccccc1
InChI:   InChI=1/C17H27NO/c1-3-17(19,16-10-6-4-7-11-16)15(2)14-18-12-8-5-9-13-18/h4,6-7,10-11,15,19H,3,5,8-9,12-14H2,1-2H3/p+1/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.417 g/mol  logS: -2.71607  SlogP: 2.3006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118733  Sterimol/B1: 2.25291  Sterimol/B2: 2.41672  Sterimol/B3: 4.77687
  Sterimol/B4: 6.89809  Sterimol/L: 14.9709 
 
 Surface and Volume Properties
  Accessible surface: 522.182  Positive charged surface: 388.988  Negative charged surface: 133.194  Volume: 297
  Hydrophobic surface: 455.549  Hydrophilic surface: 66.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02283252
NCID-ZINC01641269