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MAYBRIDGE-ZINC04390288

 MMsINC code: MMs02173982
Type: Neutral
Formula: C22H21N3O2
SMILES:   o1nc(C)c(C(=O)NCC(c2ccccc2)c2c3c([nH]c2)cccc3)c1C
InChI:   InChI=1/C22H21N3O2/c1-14-21(15(2)27-25-14)22(26)24-12-18(16-8-4-3-5-9-16)19-13-23-20-11-7-6-10-17(19)20/h3-11,13,18,23H,12H2,1-2H3,(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.429 g/mol  logS: -4.56587  SlogP: 4.33464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140337  Sterimol/B1: 3.10381  Sterimol/B2: 5.25038  Sterimol/B3: 5.61654
  Sterimol/B4: 6.97738  Sterimol/L: 16.2071 
 
 Surface and Volume Properties
  Accessible surface: 631.634  Positive charged surface: 344.305  Negative charged surface: 283.08  Volume: 354.875
  Hydrophobic surface: 532.436  Hydrophilic surface: 99.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.