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CHEMDIV-ZINC04735088

 MMsINC code: MMs00946344
Type: Neutral
Formula: C23H22N4O2
SMILES:   O1c2cc(Nc3n4c(nc3-c3ccc(N(C)C)cc3)C=CC=C4C)ccc2OC1
InChI:   InChI=1/C23H22N4O2/c1-15-5-4-6-21-25-22(16-7-10-18(11-8-16)26(2)3)23(27(15)21)24-17-9-12-19-20(13-17)29-14-28-19/h4-13,24H,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.455 g/mol  logS: -5.13115  SlogP: 4.976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129144  Sterimol/B1: 2.42984  Sterimol/B2: 5.53329  Sterimol/B3: 6.16246
  Sterimol/B4: 7.9645  Sterimol/L: 15.7883 
 
 Surface and Volume Properties
  Accessible surface: 644.114  Positive charged surface: 446.25  Negative charged surface: 197.863  Volume: 377.25
  Hydrophobic surface: 569.205  Hydrophilic surface: 74.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.