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CHEMBRIDGE-ZINC00727553

 MMsINC code: MMs00642472
Type: Neutral
Formula: C21H22N4O3
SMILES:   O1CCN(CC1)CCn1c2c(nc1\N=C\c1cc3OCOc3cc1)cccc2
InChI:   InChI=1/C21H22N4O3/c1-2-4-18-17(3-1)23-21(25(18)8-7-24-9-11-26-12-10-24)22-14-16-5-6-19-20(13-16)28-15-27-19/h1-6,13-14H,7-12,15H2/b22-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -4.36954  SlogP: 3.1142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430082  Sterimol/B1: 2.47116  Sterimol/B2: 3.18363  Sterimol/B3: 3.49327
  Sterimol/B4: 11.5442  Sterimol/L: 16.9928 
 
 Surface and Volume Properties
  Accessible surface: 661.713  Positive charged surface: 473.019  Negative charged surface: 188.695  Volume: 362.375
  Hydrophobic surface: 541.697  Hydrophilic surface: 120.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00642473
CHEMBRIDGE-ZINC00727553