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MAYBRIDGE-ZINC04324373

 MMsINC code: MMs02166534
Type: Neutral
Formula: C22H29N3O
SMILES:   O=C(NCCCC)N1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H29N3O/c1-2-3-14-23-22(26)25-17-15-24(16-18-25)21(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,21H,2-3,14-18H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.494 g/mol  logS: -4.12507  SlogP: 3.9988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607188  Sterimol/B1: 3.6504  Sterimol/B2: 4.09607  Sterimol/B3: 5.55851
  Sterimol/B4: 5.72462  Sterimol/L: 18.7715 
 
 Surface and Volume Properties
  Accessible surface: 665.317  Positive charged surface: 466.684  Negative charged surface: 198.633  Volume: 373.5
  Hydrophobic surface: 600.275  Hydrophilic surface: 65.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02166535
MAYBRIDGE-ZINC04324373