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IBS-ZINC02399590

 MMsINC code: MMs01851370
Type: Neutral
Formula: C25H28N2O3
SMILES:   O(CC(C)=C)c1ccc(cc1OC)\C=C\C12NC(=O)CN1c1c(cccc1)C2(C)C
InChI:   InChI=1/C25H28N2O3/c1-17(2)16-30-21-11-10-18(14-22(21)29-5)12-13-25-24(3,4)19-8-6-7-9-20(19)27(25)15-23(28)26-25/h6-14H,1,15-16H2,2-5H3,(H,26,28)/b13-12+/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -5.16473  SlogP: 4.2872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064555  Sterimol/B1: 2.85326  Sterimol/B2: 4.23523  Sterimol/B3: 4.49618
  Sterimol/B4: 9.06804  Sterimol/L: 17.3731 
 
 Surface and Volume Properties
  Accessible surface: 702.028  Positive charged surface: 445.8  Negative charged surface: 256.228  Volume: 403.375
  Hydrophobic surface: 544.93  Hydrophilic surface: 157.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.