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NCID-ZINC05085720

 MMsINC code: MMs02439018
Type: Neutral
Formula: C30H30N6O4
SMILES:   O1C(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1n1nnc2c1ncnc2N
InChI:   InChI=1/C30H30N6O4/c31-28-25-29(33-20-32-28)36(35-34-25)30-27(39-18-23-14-8-3-9-15-23)26(38-17-22-12-6-2-7-13-22)24(40-30)19-37-16-21-10-4-1-5-11-21/h1-15,20,24,26-27,30H,16-19H2,(H2,31,32,33)/t24-,26-,27+,30-/m1/s1

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Potential Energy
Epot(MMFF94)=162.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.608 g/mol  logS: -6.654  SlogP: 4.9832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182996  Sterimol/B1: 2.81491  Sterimol/B2: 5.41383  Sterimol/B3: 6.69332
  Sterimol/B4: 14.0089  Sterimol/L: 17.6186 
 
 Surface and Volume Properties
  Accessible surface: 893.194  Positive charged surface: 545.539  Negative charged surface: 347.656  Volume: 511.125
  Hydrophobic surface: 697.305  Hydrophilic surface: 195.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.