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COMGENEX-ZINC06688757

 MMsINC code: MMs01183770
Type: Tautomer
Formula: C24H22N4O3
SMILES:   O1c2c(OCC1CN(C(=O)c1c3ncccc3ccc1)Cc1nccn1C)cccc2
InChI:   InChI=1/C24H22N4O3/c1-27-13-12-25-22(27)15-28(14-18-16-30-20-9-2-3-10-21(20)31-18)24(29)19-8-4-6-17-7-5-11-26-23(17)19/h2-13,18H,14-16H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -4.15545  SlogP: 4.0763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206697  Sterimol/B1: 2.4358  Sterimol/B2: 3.16183  Sterimol/B3: 5.97274
  Sterimol/B4: 8.68126  Sterimol/L: 16.3697 
 
 Surface and Volume Properties
  Accessible surface: 646.455  Positive charged surface: 442.873  Negative charged surface: 198.298  Volume: 393.25
  Hydrophobic surface: 580.304  Hydrophilic surface: 66.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01183769
COMGENEX-ZINC06688757