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IBS-ZINC02217441

 MMsINC code: MMs01806022
Type: Neutral
Formula: C22H29N5O2
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(N4CCNCC4)c3oc1nc2CC(C)C
InChI:   InChI=1/C22H29N5O2/c1-13(2)9-16-15-11-28-22(3,4)10-14(15)17-18-19(29-21(17)26-16)20(25-12-24-18)27-7-5-23-6-8-27/h12-13,23H,5-11H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -5.70945  SlogP: 3.49674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535313  Sterimol/B1: 2.44157  Sterimol/B2: 2.69671  Sterimol/B3: 4.43765
  Sterimol/B4: 9.70022  Sterimol/L: 16.2262 
 
 Surface and Volume Properties
  Accessible surface: 654.702  Positive charged surface: 523.397  Negative charged surface: 126.134  Volume: 385.5
  Hydrophobic surface: 436.238  Hydrophilic surface: 218.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01806023
IBS-ZINC02217441