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PUBCHEM-ZINC04692910

 MMsINC code: MMs03158039
Type: Tautomer
Formula: C25H29N3O3
SMILES:   O=C1C2C(N=C(C)C(C(OC)=O)C2c2c(n(nc2C)-c2ccccc2)C)=CC(C1)(C)C
InChI:   InChI=1/C25H29N3O3/c1-14-21(24(30)31-6)23(22-18(26-14)12-25(4,5)13-19(22)29)20-15(2)27-28(16(20)3)17-10-8-7-9-11-17/h7-12,21-23H,13H2,1-6H3/t21-,22-,23-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=269.754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -4.42445  SlogP: 4.33554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241277  Sterimol/B1: 2.54984  Sterimol/B2: 4.82084  Sterimol/B3: 6.17494
  Sterimol/B4: 7.91994  Sterimol/L: 14.7234 
 
 Surface and Volume Properties
  Accessible surface: 626.503  Positive charged surface: 417.656  Negative charged surface: 208.847  Volume: 399
  Hydrophobic surface: 524.851  Hydrophilic surface: 101.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs03158035
PUBCHEM-ZINC04692910