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ENAMINE-ZINC03356018

MMsINC code: MMs01392702

Type: Neutral
Formula: C21H23N3O2
SMILES:   O=C/1N(c2c(cccc2)\C\1=N/c1ccc(NC(=O)C)cc1)CCC(C)C
InChI:   InChI=1/C21H23N3O2/c1-14(2)12-13-24-19-7-5-4-6-18(19)20(21(24)26)23-17-10-8-16(9-11-17)22-15(3)25/h4-11,14H,12-13H2,1-3H3,(H,22,25)/b23-20-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -5.62223  SlogP: 4.1585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480566  Sterimol/B1: 2.92878  Sterimol/B2: 3.59091  Sterimol/B3: 4.0973
  Sterimol/B4: 9.20641  Sterimol/L: 17.2726 
 
 Surface and Volume Properties
  Accessible surface: 630.959  Positive charged surface: 399.756  Negative charged surface: 231.204  Volume: 349.5
  Hydrophobic surface: 510.092  Hydrophilic surface: 120.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.