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NCID-ZINC05082147

 MMsINC code: MMs02437929
Type: Neutral
Formula: C29H30N4O5
SMILES:   O1C(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1N1C=NC(=NC1=O)N
InChI:   InChI=1/C29H30N4O5/c30-28-31-20-33(29(34)32-28)27-26(37-18-23-14-8-3-9-15-23)25(36-17-22-12-6-2-7-13-22)24(38-27)19-35-16-21-10-4-1-5-11-21/h1-15,20,24-27H,16-19H2,(H2,30,32,34)/t24-,25-,26+,27-/m1/s1

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Potential Energy
Epot(MMFF94)=92.7571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.582 g/mol  logS: -6.5734  SlogP: 4.6767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12445  Sterimol/B1: 3.00091  Sterimol/B2: 4.56489  Sterimol/B3: 5.27015
  Sterimol/B4: 13.7807  Sterimol/L: 18.2596 
 
 Surface and Volume Properties
  Accessible surface: 848.803  Positive charged surface: 522.045  Negative charged surface: 326.757  Volume: 488.625
  Hydrophobic surface: 680.779  Hydrophilic surface: 168.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.