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NCID-ZINC01646554

 MMsINC code: MMs02287192
Type: Neutral
Formula: C27H30N6O2
SMILES:   O=C(Nc1cc2c(nc(cc2N)C)cc1)C(CC)(CC)C(=O)Nc1cc2c(nc(cc2N)C)cc
1
InChI:   InChI=1/C27H30N6O2/c1-5-27(6-2,25(34)32-17-7-9-23-19(13-17)21(28)11-15(3)30-23)26(35)33-18-8-10-24-20(14-18)22(29)12-16(4)31-24/h7-14H,5-6H2,1-4H3,(H2,28,30)(H2,29,31)(H,32,34)(H,33,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.577 g/mol  logS: -6.14492  SlogP: 4.94784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523742  Sterimol/B1: 2.46094  Sterimol/B2: 3.59903  Sterimol/B3: 5.92623
  Sterimol/B4: 7.1554  Sterimol/L: 23.247 
 
 Surface and Volume Properties
  Accessible surface: 781.989  Positive charged surface: 493.41  Negative charged surface: 277.26  Volume: 454.125
  Hydrophobic surface: 563.179  Hydrophilic surface: 218.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.