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CHEMDIV-ZINC04873620

 MMsINC code: MMs00959090
Type: Neutral
Formula: C25H30N6
SMILES:   n12nc3nc(nc(c3c1N=C(C=C2C)C)-c1ccc(cc1)C(C)C)N1CCC(CC1)C
InChI:   InChI=1/C25H30N6/c1-15(2)19-6-8-20(9-7-19)22-21-23(29-31-18(5)14-17(4)26-24(21)31)28-25(27-22)30-12-10-16(3)11-13-30/h6-9,14-16H,10-13H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.557 g/mol  logS: -8.42886  SlogP: 5.8198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371297  Sterimol/B1: 3.19828  Sterimol/B2: 3.37517  Sterimol/B3: 5.47447
  Sterimol/B4: 8.96618  Sterimol/L: 17.9052 
 
 Surface and Volume Properties
  Accessible surface: 717.415  Positive charged surface: 496.586  Negative charged surface: 211.946  Volume: 420.375
  Hydrophobic surface: 585.855  Hydrophilic surface: 131.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.