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ANALYTICONDISCOVERY-ZINC03841264

 MMsINC code: MMs00028064
Type: Neutral
Formula: C25H29N3O4
SMILES:   O=C1N(c2ccc(cc2)C(C)(C)C)C(=O)N2C1CC(NC(=O)C(O)c1ccccc1)CC2
InChI:   InChI=1/C25H29N3O4/c1-25(2,3)17-9-11-19(12-10-17)28-23(31)20-15-18(13-14-27(20)24(28)32)26-22(30)21(29)16-7-5-4-6-8-16/h4-12,18,20-21,29H,13-15H2,1-3H3,(H,26,30)/t18-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.524 g/mol  logS: -6.06225  SlogP: 3.229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432805  Sterimol/B1: 2.33844  Sterimol/B2: 4.95796  Sterimol/B3: 5.23696
  Sterimol/B4: 5.83167  Sterimol/L: 19.4715 
 
 Surface and Volume Properties
  Accessible surface: 712.581  Positive charged surface: 435.936  Negative charged surface: 276.645  Volume: 420.5
  Hydrophobic surface: 533.043  Hydrophilic surface: 179.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.