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IBS-ZINC02376190

 MMsINC code: MMs01847134
Type: Neutral
Formula: C25H31N2O2P
SMILES:   P(OCCCC)(=O)(C(Nc1ccccc1)c1ccccc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C25H31N2O2P/c1-4-5-20-29-30(28,24-18-16-23(17-19-24)27(2)3)25(21-12-8-6-9-13-21)26-22-14-10-7-11-15-22/h6-19,25-26H,4-5,20H2,1-3H3/t25-,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.509 g/mol  logS: -5.39172  SlogP: 5.3089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210807  Sterimol/B1: 1.969  Sterimol/B2: 2.64883  Sterimol/B3: 7.71355
  Sterimol/B4: 11.9688  Sterimol/L: 16.4056 
 
 Surface and Volume Properties
  Accessible surface: 731.195  Positive charged surface: 492.918  Negative charged surface: 238.278  Volume: 435
  Hydrophobic surface: 684.785  Hydrophilic surface: 46.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.