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CHEMDIV-ZINC02359995

 MMsINC code: MMs00874418
Type: Neutral
Formula: C21H22N6O4
SMILES:   O=C1c2c(nc(nc2)N2CCN(CC2)C(=O)Nc2ccccc2)N(C=C1C(O)=O)CC
InChI:   InChI=1/C21H22N6O4/c1-2-25-13-16(19(29)30)17(28)15-12-22-20(24-18(15)25)26-8-10-27(11-9-26)21(31)23-14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H,23,31)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.445 g/mol  logS: -3.99502  SlogP: 1.8218  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0577179  Sterimol/B1: 2.52824  Sterimol/B2: 3.52805  Sterimol/B3: 4.6545
  Sterimol/B4: 7.79304  Sterimol/L: 20.8661 
 
 Surface and Volume Properties
  Accessible surface: 686.26  Positive charged surface: 472.809  Negative charged surface: 213.452  Volume: 385.375
  Hydrophobic surface: 462.419  Hydrophilic surface: 223.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00874419
CHEMDIV-ZINC02359995