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CHEMDIV-ZINC04960441

 MMsINC code: MMs00974008
Type: Neutral
Formula: C23H26N4O2
SMILES:   O(CC)c1ccc(NC(=O)c2cnn(c2C2CCNCC2)-c2ccccc2)cc1
InChI:   InChI=1/C23H26N4O2/c1-2-29-20-10-8-18(9-11-20)26-23(28)21-16-25-27(19-6-4-3-5-7-19)22(21)17-12-14-24-15-13-17/h3-11,16-17,24H,2,12-15H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -4.2682  SlogP: 3.9903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463202  Sterimol/B1: 3.08414  Sterimol/B2: 4.51904  Sterimol/B3: 4.53384
  Sterimol/B4: 6.1133  Sterimol/L: 20.2293 
 
 Surface and Volume Properties
  Accessible surface: 680.566  Positive charged surface: 469.13  Negative charged surface: 211.436  Volume: 386.25
  Hydrophobic surface: 584.708  Hydrophilic surface: 95.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00974009
CHEMDIV-ZINC04960441