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IBS-ZINC02291941

 MMsINC code: MMs01825256
Type: Neutral
Formula: C22H25N3O3
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)CC(O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H25N3O3/c26-20(18-12-23-19-4-2-1-3-17(18)19)14-25-9-7-24(8-10-25)13-16-5-6-21-22(11-16)28-15-27-21/h1-6,11-12,20,23,26H,7-10,13-15H2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -3.11342  SlogP: 3.1097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564149  Sterimol/B1: 2.43701  Sterimol/B2: 3.30594  Sterimol/B3: 4.56046
  Sterimol/B4: 8.08921  Sterimol/L: 19.134 
 
 Surface and Volume Properties
  Accessible surface: 660.434  Positive charged surface: 455.062  Negative charged surface: 200.653  Volume: 369.5
  Hydrophobic surface: 510.371  Hydrophilic surface: 150.063
 
 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


MMs01825257
IBS-ZINC02291941