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KEYORGANICS-ZINC02381115

 MMsINC code: MMs02109994
Type: Neutral
Formula: C23H25N5
SMILES:   n1c(nc2n(nc(c2c1N)-c1ccc(cc1)C)C(C)(C)C)-c1ccc(cc1)C
InChI:   InChI=1/C23H25N5/c1-14-6-10-16(11-7-14)19-18-20(24)25-21(17-12-8-15(2)9-13-17)26-22(18)28(27-19)23(3,4)5/h6-13H,1-5H3,(H2,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.488 g/mol  logS: -8.27142  SlogP: 5.42584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363727  Sterimol/B1: 3.00194  Sterimol/B2: 3.47074  Sterimol/B3: 3.77487
  Sterimol/B4: 9.06974  Sterimol/L: 18.8469 
 
 Surface and Volume Properties
  Accessible surface: 666.493  Positive charged surface: 416.848  Negative charged surface: 237.694  Volume: 379.875
  Hydrophobic surface: 538.565  Hydrophilic surface: 127.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.