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COMGENEX-ZINC04781799

 MMsINC code: MMs01160359
Type: Neutral
Formula: C24H28N4O
SMILES:   O=C(N1CCN(CC1)CC)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1C)C
InChI:   InChI=1/C24H28N4O/c1-4-26-12-14-27(15-13-26)24(29)23-17-21(20-8-6-5-7-9-20)25-28(23)22-11-10-18(2)16-19(22)3/h5-11,16-17H,4,12-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -5.13536  SlogP: 3.93384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122795  Sterimol/B1: 3.39264  Sterimol/B2: 5.10108  Sterimol/B3: 6.26766
  Sterimol/B4: 9.48333  Sterimol/L: 15.7929 
 
 Surface and Volume Properties
  Accessible surface: 688.587  Positive charged surface: 465.428  Negative charged surface: 223.159  Volume: 400.125
  Hydrophobic surface: 634.152  Hydrophilic surface: 54.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01160360
COMGENEX-ZINC04781799