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COMGENEX-ZINC04752826

 MMsINC code: MMs01157437
Type: Neutral
Formula: C24H27N3O3
SMILES:   O1C(CN(CC1C)C(=O)c1n(nc(c1)-c1cc(OC)ccc1)-c1cc(ccc1)C)C
InChI:   InChI=1/C24H27N3O3/c1-16-7-5-9-20(11-16)27-23(24(28)26-14-17(2)30-18(3)15-26)13-22(25-27)19-8-6-10-21(12-19)29-4/h5-13,17-18H,14-15H2,1-4H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -5.59723  SlogP: 4.10572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902935  Sterimol/B1: 2.45916  Sterimol/B2: 2.70753  Sterimol/B3: 5.1159
  Sterimol/B4: 12.8816  Sterimol/L: 16.7749 
 
 Surface and Volume Properties
  Accessible surface: 693.735  Positive charged surface: 463.272  Negative charged surface: 230.464  Volume: 400.25
  Hydrophobic surface: 596.842  Hydrophilic surface: 96.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.