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PEAKDALE-ZINC01502788

 MMsINC code: MMs02612919
Type: Neutral
Formula: C23H30N4O4
SMILES:   O(C)c1nc(nc(OC)c1)C1CCN(CC1)C(=O)c1ccccc1NC(=O)C(C)(C)C
InChI:   InChI=1/C23H30N4O4/c1-23(2,3)22(29)24-17-9-7-6-8-16(17)21(28)27-12-10-15(11-13-27)20-25-18(30-4)14-19(26-20)31-5/h6-9,14-15H,10-13H2,1-5H3,(H,24,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.517 g/mol  logS: -3.95405  SlogP: 3.4982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993394  Sterimol/B1: 4.10884  Sterimol/B2: 4.14564  Sterimol/B3: 4.52087
  Sterimol/B4: 8.77561  Sterimol/L: 18.4314 
 
 Surface and Volume Properties
  Accessible surface: 716.956  Positive charged surface: 526.068  Negative charged surface: 190.888  Volume: 414.125
  Hydrophobic surface: 582.265  Hydrophilic surface: 134.691
 
 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.