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PUBCHEM-ZINC03762311

 MMsINC code: MMs03073937
Type: Neutral
Formula: C22H23N3O2
SMILES:   OC(=O)C1CCN(CC1)C(Cc1ncccc1)c1cc2c(cc1)cncc2
InChI:   InChI=1/C22H23N3O2/c26-22(27)16-7-11-25(12-8-16)21(14-20-3-1-2-9-24-20)18-4-5-19-15-23-10-6-17(19)13-18/h1-6,9-10,13,15-16,21H,7-8,11-12,14H2,(H,26,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -2.90492  SlogP: 3.80567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127059  Sterimol/B1: 2.52134  Sterimol/B2: 2.93152  Sterimol/B3: 4.77508
  Sterimol/B4: 9.35216  Sterimol/L: 15.0239 
 
 Surface and Volume Properties
  Accessible surface: 606.481  Positive charged surface: 429.004  Negative charged surface: 167.326  Volume: 353.875
  Hydrophobic surface: 492.131  Hydrophilic surface: 114.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.