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IBS-ZINC05205114

 MMsINC code: MMs01929508
Type: Neutral
Formula: C24H31N3O2
SMILES:   O=C(NC(CC(C)C)C(=O)Nc1ccc(cc1)CC)C1NCc2c(C1)cccc2
InChI:   InChI=1/C24H31N3O2/c1-4-17-9-11-20(12-10-17)26-24(29)22(13-16(2)3)27-23(28)21-14-18-7-5-6-8-19(18)15-25-21/h5-12,16,21-22,25H,4,13-15H2,1-3H3,(H,26,29)(H,27,28)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.531 g/mol  logS: -6.02681  SlogP: 3.69924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765901  Sterimol/B1: 2.19599  Sterimol/B2: 3.27938  Sterimol/B3: 5.23905
  Sterimol/B4: 8.54728  Sterimol/L: 19.9552 
 
 Surface and Volume Properties
  Accessible surface: 710.711  Positive charged surface: 474.366  Negative charged surface: 236.345  Volume: 404
  Hydrophobic surface: 567.734  Hydrophilic surface: 142.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.