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ASINEX-ZINC00182883

MMsINC code: MMs00086826

Type: Ionized
Formula: C16H26NO2+
SMILES:   O(C)c1cc(OC)ccc1C[NH2+]C1CCCCC1C
InChI:   InChI=1/C16H25NO2/c1-12-6-4-5-7-15(12)17-11-13-8-9-14(18-2)10-16(13)19-3/h8-10,12,15,17H,4-7,11H2,1-3H3/p+1/t12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.0039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.389 g/mol  logS: -2.87466  SlogP: 2.6123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059337  Sterimol/B1: 2.11128  Sterimol/B2: 3.8362  Sterimol/B3: 4.90002
  Sterimol/B4: 5.46818  Sterimol/L: 16.6391 
 
 Surface and Volume Properties
  Accessible surface: 530.318  Positive charged surface: 433.735  Negative charged surface: 96.5832  Volume: 287.125
  Hydrophobic surface: 492.769  Hydrophilic surface: 37.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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MMs00086825
ASINEX-ZINC00182883