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CHEMDIV-ZINC00998515

 MMsINC code: MMs00861316
Type: Neutral
Formula: C25H28N2O3
SMILES:   O(CC)c1ccccc1C1N(c2c(NC3=C1C(=O)CC(C3)(C)C)cccc2)C(=O)C
InChI:   InChI=1/C25H28N2O3/c1-5-30-22-13-9-6-10-17(22)24-23-19(14-25(3,4)15-21(23)29)26-18-11-7-8-12-20(18)27(24)16(2)28/h6-13,24,26H,5,14-15H2,1-4H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -5.63633  SlogP: 5.3437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.384191  Sterimol/B1: 3.30201  Sterimol/B2: 3.95056  Sterimol/B3: 6.81462
  Sterimol/B4: 8.88943  Sterimol/L: 13.6616 
 
 Surface and Volume Properties
  Accessible surface: 633.208  Positive charged surface: 423.951  Negative charged surface: 209.258  Volume: 396.25
  Hydrophobic surface: 514.004  Hydrophilic surface: 119.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.