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MAYBRIDGE-ZINC04362569

 MMsINC code: MMs02170876
Type: Neutral
Formula: C22H29N3O3
SMILES:   O(C)c1cc(ccc1OC)CC(=O)NCc1ccc(N2CCN(CC2)C)cc1
InChI:   InChI=1/C22H29N3O3/c1-24-10-12-25(13-11-24)19-7-4-17(5-8-19)16-23-22(26)15-18-6-9-20(27-2)21(14-18)28-3/h4-9,14H,10-13,15-16H2,1-3H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.492 g/mol  logS: -3.43528  SlogP: 2.58087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183629  Sterimol/B1: 3.14386  Sterimol/B2: 3.592  Sterimol/B3: 4.32153
  Sterimol/B4: 5.26823  Sterimol/L: 23.3436 
 
 Surface and Volume Properties
  Accessible surface: 707.577  Positive charged surface: 580.546  Negative charged surface: 127.031  Volume: 389.25
  Hydrophobic surface: 627.067  Hydrophilic surface: 80.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02170877
MAYBRIDGE-ZINC04362569