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PUBCHEM-ZINC02526562

 MMsINC code: MMs02893752
Type: Neutral
Formula: C26H26N4O3
SMILES:   O(C)c1cc2c(n(cc2C2=C(c3c4c([nH]c3)cccc4)C(=O)NC2=O)CCCN(C)C)
cc1
InChI:   InChI=1/C26H26N4O3/c1-29(2)11-6-12-30-15-20(18-13-16(33-3)9-10-22(18)30)24-23(25(31)28-26(24)32)19-14-27-21-8-5-4-7-17(19)21/h4-5,7-10,13-15,27H,6,11-12H2,1-3H3,(H,28,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.519 g/mol  logS: -4.98391  SlogP: 3.9165  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.204861  Sterimol/B1: 4.21949  Sterimol/B2: 4.86643  Sterimol/B3: 5.2064
  Sterimol/B4: 11.4485  Sterimol/L: 15.6301 
 
 Surface and Volume Properties
  Accessible surface: 740.884  Positive charged surface: 519.038  Negative charged surface: 217.745  Volume: 431.125
  Hydrophobic surface: 556.354  Hydrophilic surface: 184.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02893753
PUBCHEM-ZINC02526562