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CHEMBRIDGE-ZINC04868092

 MMsINC code: MMs00806210
Type: Neutral
Formula: C21H27N3O2
SMILES:   O1CCN(CC1)CCCN(Cc1ccccc1)C(=O)Nc1ccccc1
InChI:   InChI=1/C21H27N3O2/c25-21(22-20-10-5-2-6-11-20)24(18-19-8-3-1-4-9-19)13-7-12-23-14-16-26-17-15-23/h1-6,8-11H,7,12-18H2,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -3.48124  SlogP: 3.7094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710499  Sterimol/B1: 2.68108  Sterimol/B2: 3.63478  Sterimol/B3: 4.08846
  Sterimol/B4: 10.8464  Sterimol/L: 15.9348 
 
 Surface and Volume Properties
  Accessible surface: 649.684  Positive charged surface: 456.414  Negative charged surface: 193.27  Volume: 363
  Hydrophobic surface: 605.005  Hydrophilic surface: 44.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00806211
CHEMBRIDGE-ZINC04868092