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NCID-ZINC01651193

 MMsINC code: MMs02290678
Type: Ionized
Formula: C26H32NO2+
SMILES:   OC1(CC[NH+](CC1C(=O)\C=C\c1cc(ccc1)C)CC)\C=C\c1cc(ccc1)C
InChI:   InChI=1/C26H31NO2/c1-4-27-16-15-26(29,14-13-23-10-6-8-21(3)18-23)24(19-27)25(28)12-11-22-9-5-7-20(2)17-22/h5-14,17-18,24,29H,4,15-16,19H2,1-3H3/p+1/b12-11+,14-13+/t24-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.547 g/mol  logS: -5.52243  SlogP: 3.25494  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0742518  Sterimol/B1: 3.51418  Sterimol/B2: 4.61631  Sterimol/B3: 5.9436
  Sterimol/B4: 6.17936  Sterimol/L: 17.6412 
 
 Surface and Volume Properties
  Accessible surface: 661.18  Positive charged surface: 460.641  Negative charged surface: 200.539  Volume: 423
  Hydrophobic surface: 566.318  Hydrophilic surface: 94.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02290677
NCID-ZINC01651193