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NCID-ZINC05699660

MMsINC code: MMs02486316

Type: Ionized
Formula: C18H28NO+
SMILES:   OC1C[NH+](CCC1(C1CCCCC1)c1ccccc1)C
InChI:   InChI=1/C18H27NO/c1-19-13-12-18(17(20)14-19,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2,4-5,8-9,16-17,20H,3,6-7,10-14H2,1H3/p+1/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.2087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.428 g/mol  logS: -3.99187  SlogP: 1.784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318862  Sterimol/B1: 3.66827  Sterimol/B2: 3.69386  Sterimol/B3: 4.88432
  Sterimol/B4: 6.22237  Sterimol/L: 12.4584 
 
 Surface and Volume Properties
  Accessible surface: 507.101  Positive charged surface: 401.58  Negative charged surface: 105.521  Volume: 303.75
  Hydrophobic surface: 439.502  Hydrophilic surface: 67.599
 
 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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MMs02486315
NCID-ZINC05699660