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NCID-ZINC05541375

 MMsINC code: MMs02471987
Type: Neutral
Formula: C22H28N6O2
SMILES:   O=C(NCCN(C)C)c1c2nc3c(nc2ccc1)c(ccc3)C(=O)NCCN(C)C
InChI:   InChI=1/C22H28N6O2/c1-27(2)13-11-23-21(29)15-7-5-9-17-19(15)25-18-10-6-8-16(20(18)26-17)22(30)24-12-14-28(3)4/h5-10H,11-14H2,1-4H3,(H,23,29)(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.506 g/mol  logS: -2.5876  SlogP: 1.3658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00997575  Sterimol/B1: 2.38667  Sterimol/B2: 3.9939  Sterimol/B3: 4.29305
  Sterimol/B4: 7.07866  Sterimol/L: 24.4687 
 
 Surface and Volume Properties
  Accessible surface: 741.846  Positive charged surface: 584.049  Negative charged surface: 157.798  Volume: 407.875
  Hydrophobic surface: 620.207  Hydrophilic surface: 121.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02471988
NCID-ZINC05541375