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PUBCHEM-ZINC00348948

MMsINC code: MMs02660916

Type: Neutral
Formula: C20H23N3
SMILES:   n1c2c(c(N)c(cc2C)C)c(Nc2ccc(cc2C)C)cc1C
InChI:   InChI=1/C20H23N3/c1-11-6-7-16(12(2)8-11)23-17-10-15(5)22-20-14(4)9-13(3)19(21)18(17)20/h6-10H,21H2,1-5H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=121.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.425 g/mol  logS: -4.58334  SlogP: 5.1027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203018  Sterimol/B1: 2.32666  Sterimol/B2: 5.62201  Sterimol/B3: 6.40165
  Sterimol/B4: 6.599  Sterimol/L: 14.3379 
 
 Surface and Volume Properties
  Accessible surface: 567.064  Positive charged surface: 371.416  Negative charged surface: 193.261  Volume: 323.875
  Hydrophobic surface: 529.252  Hydrophilic surface: 37.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.