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IBS-ZINC03865099

 MMsINC code: MMs01871122
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)=145.956 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: 0.227353  Sterimol/B1: 2.4629  Sterimol/B2: 3.52491  Sterimol/B3: 5.4429
  Sterimol/B4: 9.73004  Sterimol/L: 15.4174 
 
 Surface and Volume Properties
  Accessible surface: 680.317  Positive charged surface: 508.494  Negative charged surface: 171.824  Volume: 432
  Hydrophobic surface: 567.254  Hydrophilic surface: 113.063
 
 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.