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IBS-ZINC04674820

 MMsINC code: MMs01888366
Type: Neutral
Formula: C25H23N3O3
SMILES:   O(CC(=O)N\N=C/1\c2c(N(CCc3ccccc3)C\1=O)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C25H23N3O3/c1-18-11-13-20(14-12-18)31-17-23(29)26-27-24-21-9-5-6-10-22(21)28(25(24)30)16-15-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3,(H,26,29)/b27-24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.462  SlogP: 3.48359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0077065  Sterimol/B1: 2.72065  Sterimol/B2: 2.79158  Sterimol/B3: 4.70074
  Sterimol/B4: 9.60429  Sterimol/L: 21.5963 
 
 Surface and Volume Properties
  Accessible surface: 749.83  Positive charged surface: 424.163  Negative charged surface: 325.668  Volume: 402.625
  Hydrophobic surface: 637.959  Hydrophilic surface: 111.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.