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CHEMDIV-ZINC04711421

 MMsINC code: MMs00943291
Type: Neutral
Formula: C22H33N3O2
SMILES:   O=C1N(CCc2ccccc2)C(CC1)C(=O)NCCCN1CCC(CC1)C
InChI:   InChI=1/C22H33N3O2/c1-18-10-15-24(16-11-18)14-5-13-23-22(27)20-8-9-21(26)25(20)17-12-19-6-3-2-4-7-19/h2-4,6-7,18,20H,5,8-17H2,1H3,(H,23,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.525 g/mol  logS: -3.26062  SlogP: 2.45827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331151  Sterimol/B1: 2.44175  Sterimol/B2: 4.45987  Sterimol/B3: 5.924
  Sterimol/B4: 6.98958  Sterimol/L: 20.3799 
 
 Surface and Volume Properties
  Accessible surface: 713.276  Positive charged surface: 517.993  Negative charged surface: 195.284  Volume: 389.375
  Hydrophobic surface: 620.351  Hydrophilic surface: 92.925
 
 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


MMs00943292
CHEMDIV-ZINC04711421