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PUBCHEM-ZINC06386144

 MMsINC code: MMs03700046
Type: Neutral
Formula: C24H31N3O4
SMILES:   OC1C2(CCC(C2(C)C)C1CC(=O)NC(C(=O)Nc1cc2c(nccc2)cc1)CO)C
InChI:   InChI=1/C24H31N3O4/c1-23(2)17-8-9-24(23,3)21(30)16(17)12-20(29)27-19(13-28)22(31)26-15-6-7-18-14(11-15)5-4-10-25-18/h4-7,10-11,16-17,19,21,28,30H,8-9,12-13H2,1-3H3,(H,26,31)(H,27,29)/t16-,17+,19+,21-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.529 g/mol  logS: -4.50256  SlogP: 2.4737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521093  Sterimol/B1: 2.14353  Sterimol/B2: 3.56279  Sterimol/B3: 5.59304
  Sterimol/B4: 6.31365  Sterimol/L: 20.7001 
 
 Surface and Volume Properties
  Accessible surface: 697.331  Positive charged surface: 480.589  Negative charged surface: 211.282  Volume: 412.5
  Hydrophobic surface: 486.662  Hydrophilic surface: 210.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.