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IBS-ZINC02452054

 MMsINC code: MMs01868594
Type: Neutral
Formula: C24H25NO3
SMILES:   O1c2c(C3=C(CCCC3)C1=O)cc1c(OCN(C1)c1ccc(cc1)CC)c2C
InChI:   InChI=1/C24H25NO3/c1-3-16-8-10-18(11-9-16)25-13-17-12-21-19-6-4-5-7-20(19)24(26)28-23(21)15(2)22(17)27-14-25/h8-12H,3-7,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.468 g/mol  logS: -6.79639  SlogP: 5.42689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218212  Sterimol/B1: 2.23133  Sterimol/B2: 4.00855  Sterimol/B3: 4.19865
  Sterimol/B4: 7.02419  Sterimol/L: 18.9866 
 
 Surface and Volume Properties
  Accessible surface: 642.43  Positive charged surface: 436.751  Negative charged surface: 205.679  Volume: 370.375
  Hydrophobic surface: 546.061  Hydrophilic surface: 96.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.