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COMGENEX-ZINC06676950

 MMsINC code: MMs01179345
Type: Tautomer
Formula: C24H22N4O3
SMILES:   O1c2c(OCC1CN(C(=O)c1nc3c(cc1)cccc3)Cc1nccn1C)cccc2
InChI:   InChI=1/C24H22N4O3/c1-27-13-12-25-23(27)15-28(14-18-16-30-21-8-4-5-9-22(21)31-18)24(29)20-11-10-17-6-2-3-7-19(17)26-20/h2-13,18H,14-16H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -4.30837  SlogP: 4.0763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227752  Sterimol/B1: 2.32911  Sterimol/B2: 4.50217  Sterimol/B3: 5.25833
  Sterimol/B4: 9.21687  Sterimol/L: 16.1974 
 
 Surface and Volume Properties
  Accessible surface: 661.655  Positive charged surface: 433.091  Negative charged surface: 223.386  Volume: 394.25
  Hydrophobic surface: 586.963  Hydrophilic surface: 74.692
 
 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:


MMs01179344
COMGENEX-ZINC06676950