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COMGENEX-ZINC04732385

 MMsINC code: MMs01155886
Type: Neutral
Formula: C22H27N5O
SMILES:   O=C(N1CCN(CC1)CC)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1)C
InChI:   InChI=1/C22H27N5O/c1-4-25-11-13-26(14-12-25)22(28)21-16-19(20-9-6-10-24(20)3)23-27(21)18-8-5-7-17(2)15-18/h5-10,15-16H,4,11-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.492 g/mol  logS: -3.28092  SlogP: 3.32312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134384  Sterimol/B1: 2.87698  Sterimol/B2: 4.41876  Sterimol/B3: 5.27626
  Sterimol/B4: 9.19125  Sterimol/L: 15.7268 
 
 Surface and Volume Properties
  Accessible surface: 669.655  Positive charged surface: 459.629  Negative charged surface: 210.026  Volume: 379.625
  Hydrophobic surface: 585.293  Hydrophilic surface: 84.362
 
 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


MMs01155887
COMGENEX-ZINC04732385