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PUBCHEM-ZINC06383184

 MMsINC code: MMs03698649
Type: Neutral
Formula: C23H24N6O2
SMILES:   O1c2c(OC1)cccc2CN1CCC(CC1)c1nccn1Cn1nnc2c1cccc2
InChI:   InChI=1/C23H24N6O2/c1-2-6-20-19(5-1)25-26-29(20)15-28-13-10-24-23(28)17-8-11-27(12-9-17)14-18-4-3-7-21-22(18)31-16-30-21/h1-7,10,13,17H,8-9,11-12,14-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.485 g/mol  logS: -2.96342  SlogP: 3.7747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780904  Sterimol/B1: 2.92506  Sterimol/B2: 3.96876  Sterimol/B3: 4.51554
  Sterimol/B4: 7.7256  Sterimol/L: 17.9006 
 
 Surface and Volume Properties
  Accessible surface: 668.424  Positive charged surface: 445.676  Negative charged surface: 222.749  Volume: 396.375
  Hydrophobic surface: 537.518  Hydrophilic surface: 130.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs03698650
PUBCHEM-ZINC06383184