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AURORAFEINCHEMIE-ZINC02115320

 MMsINC code: MMs00450572
Type: Neutral
Formula: C23H28N4O3
SMILES:   O=C1N(NC(=O)C2CCCCC2)CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2(C)C
InChI:   InChI=1/C23H28N4O3/c1-23(2)20-16(15-10-6-7-11-17(15)24-20)12-18-22(30)26(13-19(28)27(18)23)25-21(29)14-8-4-3-5-9-14/h6-7,10-11,14,18,24H,3-5,8-9,12-13H2,1-2H3,(H,25,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.502 g/mol  logS: -5.06056  SlogP: 2.92147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467391  Sterimol/B1: 2.29136  Sterimol/B2: 2.61469  Sterimol/B3: 5.05751
  Sterimol/B4: 8.02217  Sterimol/L: 20.1075 
 
 Surface and Volume Properties
  Accessible surface: 667.252  Positive charged surface: 446.306  Negative charged surface: 215.281  Volume: 389.75
  Hydrophobic surface: 532.083  Hydrophilic surface: 135.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.