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COMGENEX-ZINC06677703

 MMsINC code: MMs01180208
Type: Tautomer
Formula: C22H22N4O3
SMILES:   O1CCOC1CN(C(=O)c1cc2nc[nH]c2cc1)Cc1n(c2c(c1)cccc2)C
InChI:   InChI=1/C22H22N4O3/c1-25-17(10-15-4-2-3-5-20(15)25)12-26(13-21-28-8-9-29-21)22(27)16-6-7-18-19(11-16)24-14-23-18/h2-7,10-11,14,21H,8-9,12-13H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -4.2643  SlogP: 3.6955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171278  Sterimol/B1: 2.20192  Sterimol/B2: 6.08353  Sterimol/B3: 6.32786
  Sterimol/B4: 7.65024  Sterimol/L: 14.9033 
 
 Surface and Volume Properties
  Accessible surface: 607.737  Positive charged surface: 424.925  Negative charged surface: 178.287  Volume: 368.875
  Hydrophobic surface: 506.152  Hydrophilic surface: 101.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01180207
COMGENEX-ZINC06677703