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CHEMDIV-ZINC04101344

 MMsINC code: MMs00926159
Type: Ionized
Formula: C24H25N6O4-
SMILES:   O1CCN(CC1)c1nc(c2c3n(nc2n1)C(C)=C(CCC(=O)[O-])C(=N3)C)-c1ccc
(OC)cc1
InChI:   InChI=1/C24H26N6O4/c1-14-18(8-9-19(31)32)15(2)30-23(25-14)20-21(16-4-6-17(33-3)7-5-16)26-24(27-22(20)28-30)29-10-12-34-13-11-29/h4-7H,8-13H2,1-3H3,(H,31,32)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.502 g/mol  logS: -6.02671  SlogP: 2.2056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472433  Sterimol/B1: 2.8986  Sterimol/B2: 3.98813  Sterimol/B3: 7.09877
  Sterimol/B4: 7.98796  Sterimol/L: 18.407 
 
 Surface and Volume Properties
  Accessible surface: 736.434  Positive charged surface: 502.511  Negative charged surface: 227.389  Volume: 430.125
  Hydrophobic surface: 544.611  Hydrophilic surface: 191.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 2  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: 0
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Parent related molecule:


MMs00926158
CHEMDIV-ZINC04101344