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CHEMBRIDGE-ZINC01049502

 MMsINC code: MMs00652756
Type: Neutral
Formula: C22H31N5O2
SMILES:   O=C(Nc1cc2nc(n(c2cc1)C)CN1CCN(CC1)C(=O)C)C1CCCCC1
InChI:   InChI=1/C22H31N5O2/c1-16(28)27-12-10-26(11-13-27)15-21-24-19-14-18(8-9-20(19)25(21)2)23-22(29)17-6-4-3-5-7-17/h8-9,14,17H,3-7,10-13,15H2,1-2H3,(H,23,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.523 g/mol  logS: -3.68125  SlogP: 3.3818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321633  Sterimol/B1: 2.09249  Sterimol/B2: 2.47123  Sterimol/B3: 4.68419
  Sterimol/B4: 9.03411  Sterimol/L: 21.1671 
 
 Surface and Volume Properties
  Accessible surface: 700.381  Positive charged surface: 535.435  Negative charged surface: 164.946  Volume: 395.75
  Hydrophobic surface: 603.919  Hydrophilic surface: 96.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00652757
CHEMBRIDGE-ZINC01049502