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PUBCHEM-ZINC06391031

 MMsINC code: MMs03702750
Type: Neutral
Formula: C21H21N3O2
SMILES:   OC(=O)C1N(CCC1)C(c1c2c(ncc1)cccc2)c1ncc(cc1)C
InChI:   InChI=1/C21H21N3O2/c1-14-8-9-18(23-13-14)20(24-12-4-7-19(24)21(25)26)16-10-11-22-17-6-3-2-5-15(16)17/h2-3,5-6,8-11,13,19-20H,4,7,12H2,1H3,(H,25,26)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -3.21624  SlogP: 3.67212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306124  Sterimol/B1: 2.33341  Sterimol/B2: 4.27669  Sterimol/B3: 5.05719
  Sterimol/B4: 9.71788  Sterimol/L: 13.0625 
 
 Surface and Volume Properties
  Accessible surface: 566.149  Positive charged surface: 389.247  Negative charged surface: 173.556  Volume: 338
  Hydrophobic surface: 485.619  Hydrophilic surface: 80.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.