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IBS-ZINC02329616

 MMsINC code: MMs01834023
Type: Neutral
Formula: C23H31N5O2
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(N4CCN(CC4)CC)c3oc1nc2CCC
InChI:   InChI=1/C23H31N5O2/c1-5-7-17-16-13-29-23(3,4)12-15(16)18-19-20(30-22(18)26-17)21(25-14-24-19)28-10-8-27(6-2)9-11-28/h14H,5-13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.534 g/mol  logS: -5.65239  SlogP: 3.98304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409226  Sterimol/B1: 2.17476  Sterimol/B2: 3.3849  Sterimol/B3: 3.69717
  Sterimol/B4: 10.7828  Sterimol/L: 17.7945 
 
 Surface and Volume Properties
  Accessible surface: 697.154  Positive charged surface: 553.935  Negative charged surface: 138.048  Volume: 405.375
  Hydrophobic surface: 493.13  Hydrophilic surface: 204.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01834024
IBS-ZINC02329616