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FDA-ZINC01530786

 MMsINC code: MMs01725561
Type: Neutral
Formula: C25H28N6O
SMILES:   O=C1N(Cc2ccc(cc2)-c2ccccc2-c2[nH]nnn2)C(=NC12CCCC2)CCCC
InChI:   InChI=1/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.54 g/mol  logS: -7.31405  SlogP: 5.0438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119154  Sterimol/B1: 2.52853  Sterimol/B2: 2.55158  Sterimol/B3: 6.1847
  Sterimol/B4: 10.5431  Sterimol/L: 16.8492 
 
 Surface and Volume Properties
  Accessible surface: 718.13  Positive charged surface: 455.664  Negative charged surface: 230.766  Volume: 421.625
  Hydrophobic surface: 592.731  Hydrophilic surface: 125.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.