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ANALYTICONDISCOVERY-ZINC08295754

 MMsINC code: MMs00039219
Type: Neutral
Formula: C29H33N3O3
SMILES:   O1C2C(OCC2OCc2ccccc2)C(N(Cc2ccccc2)c2nc(ccn2)C2CCCC2)C1
InChI:   InChI=1/C29H33N3O3/c1-3-9-21(10-4-1)17-32(29-30-16-15-24(31-29)23-13-7-8-14-23)25-19-34-28-26(20-35-27(25)28)33-18-22-11-5-2-6-12-22/h1-6,9-12,15-16,23,25-28H,7-8,13-14,17-20H2/t25-,26+,27+,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.601 g/mol  logS: -6.72362  SlogP: 5.4252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830655  Sterimol/B1: 2.60368  Sterimol/B2: 2.67835  Sterimol/B3: 6.38128
  Sterimol/B4: 10.4249  Sterimol/L: 20.1144 
 
 Surface and Volume Properties
  Accessible surface: 792.113  Positive charged surface: 554.392  Negative charged surface: 237.722  Volume: 473.75
  Hydrophobic surface: 743.601  Hydrophilic surface: 48.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.