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NCID-ZINC01696155

 MMsINC code: MMs02326948
Type: Ionized
Formula: C26H27N2O3+
SMILES:   Oc1ccccc1C(OC(C1[NH+]2CC(C(C1)CC2)C=C)c1c2c(ncc1)cccc2)=O
InChI:   InChI=1/C26H26N2O3/c1-2-17-16-28-14-12-18(17)15-23(28)25(31-26(30)21-8-4-6-10-24(21)29)20-11-13-27-22-9-5-3-7-19(20)22/h2-11,13,17-18,23,25,29H,1,12,14-16H2/p+1/t17-,18-,23-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.513 g/mol  logS: -4.97831  SlogP: 3.4133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242163  Sterimol/B1: 2.21771  Sterimol/B2: 4.07593  Sterimol/B3: 5.31228
  Sterimol/B4: 11.1624  Sterimol/L: 15.9553 
 
 Surface and Volume Properties
  Accessible surface: 667.705  Positive charged surface: 423.082  Negative charged surface: 241.767  Volume: 414
  Hydrophobic surface: 530.018  Hydrophilic surface: 137.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02326947
NCID-ZINC01696155