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ENAMINE-ZINC06582573

MMsINC code: MMs01677196

Type: Tautomer
Formula: C21H25N3O3
SMILES:   O1CCCC1COc1ccc(cc1)C(=O)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C21H25N3O3/c25-21(24-13-11-23(12-14-24)20-5-1-2-10-22-20)17-6-8-18(9-7-17)27-16-19-4-3-15-26-19/h1-2,5-10,19H,3-4,11-16H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=157.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -3.09413  SlogP: 2.6018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353128  Sterimol/B1: 2.56248  Sterimol/B2: 3.49383  Sterimol/B3: 3.9942
  Sterimol/B4: 8.43593  Sterimol/L: 20.065 
 
 Surface and Volume Properties
  Accessible surface: 656.238  Positive charged surface: 485.087  Negative charged surface: 171.15  Volume: 360
  Hydrophobic surface: 582.916  Hydrophilic surface: 73.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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MMs01677195
ENAMINE-ZINC06582573