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IBS-ZINC02434181

 MMsINC code: MMs01862904
Type: Neutral
Formula: C21H26N4O2
SMILES:   O1Cc2c(CC1(C)C)c1c3ncnc(NC4CCCCC4)c3oc1nc2C
InChI:   InChI=1/C21H26N4O2/c1-12-15-10-26-21(2,3)9-14(15)16-17-18(27-20(16)24-12)19(23-11-22-17)25-13-7-5-4-6-8-13/h11,13H,4-10H2,1-3H3,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -5.90165  SlogP: 4.94169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384712  Sterimol/B1: 2.32198  Sterimol/B2: 3.13989  Sterimol/B3: 3.88745
  Sterimol/B4: 8.59529  Sterimol/L: 17.8764 
 
 Surface and Volume Properties
  Accessible surface: 628.725  Positive charged surface: 481.213  Negative charged surface: 142.499  Volume: 358.125
  Hydrophobic surface: 464.728  Hydrophilic surface: 163.997
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.