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NCID-ZINC01616873

 MMsINC code: MMs02266225
Type: Neutral
Formula: C22H23N2OPS
SMILES:   S=P1(Oc2c(CN1c1ccc(cc1)C)c1c(cc2)cccc1)N1CCCC1
InChI:   InChI=1/C22H23N2OPS/c1-17-8-11-19(12-9-17)24-16-21-20-7-3-2-6-18(20)10-13-22(21)25-26(24,27)23-14-4-5-15-23/h2-3,6-13H,4-5,14-16H2,1H3/t26-/m1/s1

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Potential Energy
Epot(MMFF94)=133.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.479 g/mol  logS: -6.70836  SlogP: 6.13392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664981  Sterimol/B1: 2.15586  Sterimol/B2: 3.75152  Sterimol/B3: 4.4545
  Sterimol/B4: 10.4411  Sterimol/L: 15.4399 
 
 Surface and Volume Properties
  Accessible surface: 626.677  Positive charged surface: 367.9  Negative charged surface: 247.998  Volume: 370.375
  Hydrophobic surface: 579.07  Hydrophilic surface: 47.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.