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IBS-ZINC00949618

 MMsINC code: MMs01758755
Type: Neutral
Formula: C25H27N3O4
SMILES:   O(C(=O)c1cnc2c(cc(cc2)C(OC)=O)c1Nc1ccc(N2CCCCC2)cc1)CC
InChI:   InChI=1/C25H27N3O4/c1-3-32-25(30)21-16-26-22-12-7-17(24(29)31-2)15-20(22)23(21)27-18-8-10-19(11-9-18)28-13-5-4-6-14-28/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.508 g/mol  logS: -5.36597  SlogP: 4.932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120688  Sterimol/B1: 2.48054  Sterimol/B2: 3.96836  Sterimol/B3: 4.83707
  Sterimol/B4: 15.4612  Sterimol/L: 15.6775 
 
 Surface and Volume Properties
  Accessible surface: 742.13  Positive charged surface: 550.354  Negative charged surface: 189.085  Volume: 418.25
  Hydrophobic surface: 608.23  Hydrophilic surface: 133.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.