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PUBCHEM-ZINC00506048

MMsINC code: MMs02695220

Type: Neutral
Formula: C23H23N3
SMILES:   [nH]1c2c(cccc2)c(C(Nc2cccc(C)c2C)c2ccncc2)c1C
InChI:   InChI=1/C23H23N3/c1-15-7-6-10-20(16(15)2)26-23(18-11-13-24-14-12-18)22-17(3)25-21-9-5-4-8-19(21)22/h4-14,23,25-26H,1-3H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.458 g/mol  logS: -4.69668  SlogP: 5.78516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271061  Sterimol/B1: 3.65855  Sterimol/B2: 4.63533  Sterimol/B3: 6.139
  Sterimol/B4: 7.78269  Sterimol/L: 14.5094 
 
 Surface and Volume Properties
  Accessible surface: 599.561  Positive charged surface: 377.66  Negative charged surface: 218.266  Volume: 354.625
  Hydrophobic surface: 554.048  Hydrophilic surface: 45.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.