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COMGENEX-ZINC04514929

MMsINC code: MMs01144183

Type: Neutral
Formula: C24H27N3O3
SMILES:   o1nc(nc1C1N(CCC1)C(=O)c1ccc(cc1)C(C)(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C24H27N3O3/c1-24(2,3)18-11-7-17(8-12-18)23(28)27-15-5-6-20(27)22-25-21(26-30-22)16-9-13-19(29-4)14-10-16/h7-14,20H,5-6,15H2,1-4H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=147.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -7.61411  SlogP: 5.1155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488369  Sterimol/B1: 3.55011  Sterimol/B2: 4.17552  Sterimol/B3: 4.61804
  Sterimol/B4: 6.38918  Sterimol/L: 21.6303 
 
 Surface and Volume Properties
  Accessible surface: 708.221  Positive charged surface: 464.108  Negative charged surface: 244.113  Volume: 398.5
  Hydrophobic surface: 578.144  Hydrophilic surface: 130.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.