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IBS-ZINC02304062

 MMsINC code: MMs01828052
Type: Neutral
Formula: C22H25N3O2
SMILES:   O(C)c1cc2c([nH]cc2C(=O)C(N2CCN(CC2)c2ccccc2)C)cc1
InChI:   InChI=1/C22H25N3O2/c1-16(24-10-12-25(13-11-24)17-6-4-3-5-7-17)22(26)20-15-23-21-9-8-18(27-2)14-19(20)21/h3-9,14-16,23H,10-13H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -4.12576  SlogP: 3.5699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404818  Sterimol/B1: 2.24893  Sterimol/B2: 2.48067  Sterimol/B3: 5.10674
  Sterimol/B4: 8.14536  Sterimol/L: 18.8462 
 
 Surface and Volume Properties
  Accessible surface: 634.831  Positive charged surface: 424.399  Negative charged surface: 204.135  Volume: 359.875
  Hydrophobic surface: 530.597  Hydrophilic surface: 104.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01828053
IBS-ZINC02304062