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NCID-ZINC01656542

 MMsINC code: MMs02294993
Type: Neutral
Formula: C27H32N2O5
SMILES:   O=C1NC(=O)N(COCCCCOC(=O)c2ccccc2)C(Cc2cc(cc(c2)C)C)=C1CC
InChI:   InChI=1/C27H32N2O5/c1-4-23-24(17-21-15-19(2)14-20(3)16-21)29(27(32)28-25(23)30)18-33-12-8-9-13-34-26(31)22-10-6-5-7-11-22/h5-7,10-11,14-16H,4,8-9,12-13,17-18H2,1-3H3,(H,28,30,32)

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Potential Energy
Epot(MMFF94)=84.6412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.562 g/mol  logS: -6.34299  SlogP: 4.67311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133522  Sterimol/B1: 2.26896  Sterimol/B2: 4.06771  Sterimol/B3: 7.07089
  Sterimol/B4: 9.89726  Sterimol/L: 21.5663 
 
 Surface and Volume Properties
  Accessible surface: 805.994  Positive charged surface: 501.267  Negative charged surface: 304.727  Volume: 456.875
  Hydrophobic surface: 625.747  Hydrophilic surface: 180.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.