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IBS-ZINC05235763

 MMsINC code: MMs01933075
Type: Neutral
Formula: C27H27N3O2
SMILES:   O(CCn1c2c(nc1C1CC(=O)N(C1)c1cc(ccc1)C)cccc2)c1cc(ccc1)C
InChI:   InChI=1/C27H27N3O2/c1-19-7-5-9-22(15-19)30-18-21(17-26(30)31)27-28-24-11-3-4-12-25(24)29(27)13-14-32-23-10-6-8-20(2)16-23/h3-12,15-16,21H,13-14,17-18H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -6.15376  SlogP: 5.51904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108085  Sterimol/B1: 3.86806  Sterimol/B2: 4.88631  Sterimol/B3: 4.96226
  Sterimol/B4: 10.6304  Sterimol/L: 18.0649 
 
 Surface and Volume Properties
  Accessible surface: 750.206  Positive charged surface: 453.075  Negative charged surface: 297.131  Volume: 424
  Hydrophobic surface: 693.733  Hydrophilic surface: 56.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.