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ANALYTICONDISCOVERY-ZINC05414393

 MMsINC code: MMs00036951
Type: Neutral
Formula: C22H35N3O4
SMILES:   O(C)c1cc(ccc1OC)CNC(=O)CC1CCN(CC1CC)C(=O)NC(C)C
InChI:   InChI=1/C22H35N3O4/c1-6-17-14-25(22(27)24-15(2)3)10-9-18(17)12-21(26)23-13-16-7-8-19(28-4)20(11-16)29-5/h7-8,11,15,17-18H,6,9-10,12-14H2,1-5H3,(H,23,26)(H,24,27)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.539 g/mol  logS: -3.42161  SlogP: 3.4426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587313  Sterimol/B1: 2.46177  Sterimol/B2: 2.46241  Sterimol/B3: 6.55777
  Sterimol/B4: 8.01847  Sterimol/L: 22.1925 
 
 Surface and Volume Properties
  Accessible surface: 743.946  Positive charged surface: 586.738  Negative charged surface: 157.208  Volume: 410.25
  Hydrophobic surface: 598.006  Hydrophilic surface: 145.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.