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PUBCHEM-ZINC06145923

 MMsINC code: MMs03563134
Type: Neutral
Formula: C24H23N3O2
SMILES:   O(C)c1cc(ccc1OC)-c1c2CC(CCc2nc(N)c1C#N)c1ccccc1
InChI:   InChI=1/C24H23N3O2/c1-28-21-11-9-17(13-22(21)29-2)23-18-12-16(15-6-4-3-5-7-15)8-10-20(18)27-24(26)19(23)14-25/h3-7,9,11,13,16H,8,10,12H2,1-2H3,(H2,26,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -5.62792  SlogP: 4.49212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193242  Sterimol/B1: 2.4199  Sterimol/B2: 2.42863  Sterimol/B3: 6.34507
  Sterimol/B4: 11.6595  Sterimol/L: 13.4728 
 
 Surface and Volume Properties
  Accessible surface: 663.468  Positive charged surface: 464.896  Negative charged surface: 196.704  Volume: 378.625
  Hydrophobic surface: 514.465  Hydrophilic surface: 149.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.