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CHEMBLOCK-ZINC04623600

 MMsINC code: MMs00563872
Type: Neutral
Formula: C25H28N2O3
SMILES:   OC(=O)CCNC(=O)c1cc2C3C(CC=C3)C(Nc2cc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C25H28N2O3/c1-15(2)16-6-8-17(9-7-16)24-20-5-3-4-19(20)21-14-18(10-11-22(21)27-24)25(30)26-13-12-23(28)29/h3-4,6-11,14-15,19-20,24,27H,5,12-13H2,1-2H3,(H,26,30)(H,28,29)/t19-,20+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -5.14883  SlogP: 4.9365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034308  Sterimol/B1: 2.06007  Sterimol/B2: 2.68054  Sterimol/B3: 4.09759
  Sterimol/B4: 9.56346  Sterimol/L: 21.7141 
 
 Surface and Volume Properties
  Accessible surface: 708.604  Positive charged surface: 456.255  Negative charged surface: 252.348  Volume: 401.75
  Hydrophobic surface: 482.284  Hydrophilic surface: 226.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00563873
CHEMBLOCK-ZINC04623600