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ANALYTICONDISCOVERY-ZINC05415474

 MMsINC code: MMs00037281
Type: Neutral
Formula: C26H35N3O5
SMILES:   O(C)c1cc(ccc1OC)CNC(=O)CC1CCN(CC1CC)C(=O)Nc1cc(OC)ccc1
InChI:   InChI=1/C26H35N3O5/c1-5-19-17-29(26(31)28-21-7-6-8-22(15-21)32-2)12-11-20(19)14-25(30)27-16-18-9-10-23(33-3)24(13-18)34-4/h6-10,13,15,19-20H,5,11-12,14,16-17H2,1-4H3,(H,27,30)(H,28,31)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.82 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.582 g/mol  logS: -4.64143  SlogP: 4.5653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050172  Sterimol/B1: 2.40816  Sterimol/B2: 2.45205  Sterimol/B3: 6.52315
  Sterimol/B4: 8.9124  Sterimol/L: 24.7721 
 
 Surface and Volume Properties
  Accessible surface: 812.335  Positive charged surface: 623.905  Negative charged surface: 188.43  Volume: 462.25
  Hydrophobic surface: 693.403  Hydrophilic surface: 118.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.