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IBS-ZINC02090678

 MMsINC code: MMs01782158
Type: Neutral
Formula: C24H23N3O2
SMILES:   OC(C)c1nc2c(n1CC(O)Cn1c3c(c4c1cccc4)cccc3)cccc2
InChI:   InChI=1/C24H23N3O2/c1-16(28)24-25-20-10-4-7-13-23(20)27(24)15-17(29)14-26-21-11-5-2-8-18(21)19-9-3-6-12-22(19)26/h2-13,16-17,28-29H,14-15H2,1H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -5.25103  SlogP: 4.8869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894088  Sterimol/B1: 2.55799  Sterimol/B2: 2.89731  Sterimol/B3: 4.4796
  Sterimol/B4: 9.32141  Sterimol/L: 14.7935 
 
 Surface and Volume Properties
  Accessible surface: 640.091  Positive charged surface: 356.327  Negative charged surface: 272.566  Volume: 381.25
  Hydrophobic surface: 540.448  Hydrophilic surface: 99.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.