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PUBCHEM-ZINC06045832

 MMsINC code: MMs03512378
Type: Neutral
Formula: C22H23N3O2
SMILES:   OC(=O)C1N(CCCC1)C(Cc1ncccc1)c1nc2c(cc1)cccc2
InChI:   InChI=1/C22H23N3O2/c26-22(27)20-10-4-6-14-25(20)21(15-17-8-3-5-13-23-17)19-12-11-16-7-1-2-9-18(16)24-19/h1-3,5,7-9,11-13,20-21H,4,6,10,14-15H2,(H,26,27)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -3.47193  SlogP: 3.94817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191999  Sterimol/B1: 3.10077  Sterimol/B2: 4.10414  Sterimol/B3: 6.4087
  Sterimol/B4: 6.79936  Sterimol/L: 16.2921 
 
 Surface and Volume Properties
  Accessible surface: 590.5  Positive charged surface: 373.995  Negative charged surface: 211.206  Volume: 353.5
  Hydrophobic surface: 511.025  Hydrophilic surface: 79.475
 
 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.