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IBS-ZINC02213486

 MMsINC code: MMs01804782
Type: Neutral
Formula: C22H31N5O2
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NCCN(C)C)c3oc1nc2CC(C)C
InChI:   InChI=1/C22H31N5O2/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)23-7-8-27(5)6/h12-13H,7-11H2,1-6H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.523 g/mol  logS: -5.56061  SlogP: 4.06064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037402  Sterimol/B1: 2.54798  Sterimol/B2: 2.63971  Sterimol/B3: 4.11557
  Sterimol/B4: 9.72649  Sterimol/L: 18.6026 
 
 Surface and Volume Properties
  Accessible surface: 698.19  Positive charged surface: 565.217  Negative charged surface: 127.802  Volume: 400.125
  Hydrophobic surface: 490.239  Hydrophilic surface: 207.951
 
 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


MMs01804783
IBS-ZINC02213486