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IBS-ZINC02330095

 MMsINC code: MMs01834173
Type: Neutral
Formula: C22H23N5O
SMILES:   o1c2c(ncnc2NCc2cccnc2)c2c3c(CCC3)c(nc12)CC(C)C
InChI:   InChI=1/C22H23N5O/c1-13(2)9-17-15-6-3-7-16(15)18-19-20(28-22(18)27-17)21(26-12-25-19)24-11-14-5-4-8-23-10-14/h4-5,8,10,12-13H,3,6-7,9,11H2,1-2H3,(H,24,25,26)

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Potential Energy
Epot(MMFF94)=72.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.46 g/mol  logS: -6.26556  SlogP: 4.73161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393864  Sterimol/B1: 2.40954  Sterimol/B2: 2.49685  Sterimol/B3: 4.60492
  Sterimol/B4: 9.10274  Sterimol/L: 17.5834 
 
 Surface and Volume Properties
  Accessible surface: 660.187  Positive charged surface: 492.501  Negative charged surface: 161.496  Volume: 367.125
  Hydrophobic surface: 489.417  Hydrophilic surface: 170.77
 
 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.