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ENAMINE-ZINC06267992

 MMsINC code: MMs01660369
Type: Neutral
Formula: C22H30N2O3
SMILES:   O(C(=O)CCCc1c2c([nH]c1)cccc2)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C22H30N2O3/c1-15-7-5-11-19(16(15)2)24-21(25)14-27-22(26)12-6-8-17-13-23-20-10-4-3-9-18(17)20/h3-4,9-10,13,15-16,19,23H,5-8,11-12,14H2,1-2H3,(H,24,25)/t15-,16+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.493 g/mol  logS: -4.56237  SlogP: 3.97467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0436593  Sterimol/B1: 2.22832  Sterimol/B2: 4.60366  Sterimol/B3: 4.95162
  Sterimol/B4: 5.79354  Sterimol/L: 20.8725 
 
 Surface and Volume Properties
  Accessible surface: 698.143  Positive charged surface: 469.54  Negative charged surface: 223.745  Volume: 377.625
  Hydrophobic surface: 539.758  Hydrophilic surface: 158.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.