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IBS-ZINC02206642

 MMsINC code: MMs01802690
Type: Neutral
Formula: C21H29N5O
SMILES:   o1c2c(ncnc2NCCN(C)C)c2c3c(CCCC3)c(nc12)CC(C)C
InChI:   InChI=1/C21H29N5O/c1-13(2)11-16-14-7-5-6-8-15(14)17-18-19(27-21(17)25-16)20(24-12-23-18)22-9-10-26(3)4/h12-13H,5-11H2,1-4H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.497 g/mol  logS: -6.16891  SlogP: 3.82171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271666  Sterimol/B1: 2.31872  Sterimol/B2: 2.40822  Sterimol/B3: 4.18234
  Sterimol/B4: 8.91368  Sterimol/L: 18.7005 
 
 Surface and Volume Properties
  Accessible surface: 670.858  Positive charged surface: 551.584  Negative charged surface: 113.336  Volume: 374
  Hydrophobic surface: 514.838  Hydrophilic surface: 156.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01802691
IBS-ZINC02206642