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PUBCHEM-ZINC06349777

 MMsINC code: MMs03679784
Type: Neutral
Formula: C22H29N3O3
SMILES:   O(C(=O)CNC(=O)N1CCn2c(ccc2)C1c1ccc(cc1)C(C)(C)C)CC
InChI:   InChI=1/C22H29N3O3/c1-5-28-19(26)15-23-21(27)25-14-13-24-12-6-7-18(24)20(25)16-8-10-17(11-9-16)22(2,3)4/h6-12,20H,5,13-15H2,1-4H3,(H,23,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -4.42809  SlogP: 3.8252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124337  Sterimol/B1: 3.29469  Sterimol/B2: 4.54045  Sterimol/B3: 4.64706
  Sterimol/B4: 9.93498  Sterimol/L: 17.5426 
 
 Surface and Volume Properties
  Accessible surface: 689.968  Positive charged surface: 467.426  Negative charged surface: 222.542  Volume: 387.25
  Hydrophobic surface: 516.332  Hydrophilic surface: 173.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.