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COMGENEX-ZINC04526717

 MMsINC code: MMs01144934
Type: Neutral
Formula: C22H30N6O
SMILES:   O=C(NCC)N1Cc2c(nc(nc2N2CCN(CC2)CC)-c2ccccc2)CC1
InChI:   InChI=1/C22H30N6O/c1-3-23-22(29)28-11-10-19-18(16-28)21(27-14-12-26(4-2)13-15-27)25-20(24-19)17-8-6-5-7-9-17/h5-9H,3-4,10-16H2,1-2H3,(H,23,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.523 g/mol  logS: -4.13137  SlogP: 2.63947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116748  Sterimol/B1: 2.20427  Sterimol/B2: 4.72822  Sterimol/B3: 5.84538
  Sterimol/B4: 10.0215  Sterimol/L: 17.3231 
 
 Surface and Volume Properties
  Accessible surface: 696.186  Positive charged surface: 519.107  Negative charged surface: 171.363  Volume: 397.5
  Hydrophobic surface: 586.689  Hydrophilic surface: 109.497
 
 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


MMs01144935
COMGENEX-ZINC04526717