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PUBCHEM-ZINC03046320

MMsINC code: MMs02985590

Type: Neutral
Formula: C24H26N4O3
SMILES:   O(CC)c1ccccc1CNC(=O)CC(n1ccnc1)C(=O)N1CCc2c1cccc2
InChI:   InChI=1/C24H26N4O3/c1-2-31-22-10-6-4-8-19(22)16-26-23(29)15-21(27-14-12-25-17-27)24(30)28-13-11-18-7-3-5-9-20(18)28/h3-10,12,14,17,21H,2,11,13,15-16H2,1H3,(H,26,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.4088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -4.1574  SlogP: 3.48057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929837  Sterimol/B1: 2.47151  Sterimol/B2: 2.96565  Sterimol/B3: 6.10968
  Sterimol/B4: 10.1388  Sterimol/L: 19.2496 
 
 Surface and Volume Properties
  Accessible surface: 728.162  Positive charged surface: 501.53  Negative charged surface: 226.632  Volume: 411.25
  Hydrophobic surface: 623.715  Hydrophilic surface: 104.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.