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IBS-ZINC03865097

 MMsINC code: MMs01871120
Type: Neutral
Formula: C24H35N2O3P
SMILES:   P(OC1CC(CCC1C(C)C)C)(=O)(C(O)c1cccnc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H35N2O3P/c1-17(2)22-13-8-18(3)15-23(22)29-30(28,24(27)19-7-6-14-25-16-19)21-11-9-20(10-12-21)26(4)5/h6-7,9-12,14,16-18,22-24,27H,8,13,15H2,1-5H3/t18-,22+,23+,24-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.529 g/mol  logS: -4.51461  SlogP: 4.2448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302982  Sterimol/B1: 2.31373  Sterimol/B2: 5.08225  Sterimol/B3: 6.84148
  Sterimol/B4: 8.66267  Sterimol/L: 15.6158 
 
 Surface and Volume Properties
  Accessible surface: 675.876  Positive charged surface: 502.746  Negative charged surface: 173.13  Volume: 433.375
  Hydrophobic surface: 559.885  Hydrophilic surface: 115.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.