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CHEMBRIDGE-ZINC04832507

MMsINC code: MMs00795107

Type: Neutral
Formula: C19H23N3O2
SMILES:   O(C(C(=O)N1CCN(CC1)c1ncccc1)C)c1ccccc1C
InChI:   InChI=1/C19H23N3O2/c1-15-7-3-4-8-17(15)24-16(2)19(23)22-13-11-21(12-14-22)18-9-5-6-10-20-18/h3-10,16H,11-14H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=143.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.412 g/mol  logS: -2.91323  SlogP: 2.50612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102584  Sterimol/B1: 2.90116  Sterimol/B2: 3.14922  Sterimol/B3: 5.59943
  Sterimol/B4: 6.43994  Sterimol/L: 17.1078 
 
 Surface and Volume Properties
  Accessible surface: 597.062  Positive charged surface: 410.623  Negative charged surface: 186.438  Volume: 326.75
  Hydrophobic surface: 524.774  Hydrophilic surface: 72.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.