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PUBCHEM-ZINC01656873

 MMsINC code: MMs02818045
Type: Neutral
Formula: C25H28N4O4
SMILES:   O=C1N(CCc2ncn(c2)C(\C=C\c2[nH]c3c(cccc3)c2CC(OC)=O)(C)C)C(=O
)CC1
InChI:   InChI=1/C25H28N4O4/c1-25(2,28-15-17(26-16-28)11-13-29-22(30)8-9-23(29)31)12-10-21-19(14-24(32)33-3)18-6-4-5-7-20(18)27-21/h4-7,10,12,15-16,27H,8-9,11,13-14H2,1-3H3/b12-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.523 g/mol  logS: -4.25179  SlogP: 3.53134  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0939818  Sterimol/B1: 3.01777  Sterimol/B2: 5.74059  Sterimol/B3: 6.92388
  Sterimol/B4: 7.06393  Sterimol/L: 21.1605 
 
 Surface and Volume Properties
  Accessible surface: 771.83  Positive charged surface: 511.373  Negative charged surface: 256.514  Volume: 436
  Hydrophobic surface: 591.818  Hydrophilic surface: 180.012
 
 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.