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PUBCHEM-ZINC00282759

 MMsINC code: MMs02650239
Type: Neutral
Formula: C22H30N2O
SMILES:   O(CC)c1ccccc1N1CCN(CC1)Cc1ccc(cc1)C(C)C
InChI:   InChI=1/C22H30N2O/c1-4-25-22-8-6-5-7-21(22)24-15-13-23(14-16-24)17-19-9-11-20(12-10-19)18(2)3/h5-12,18H,4,13-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.495 g/mol  logS: -5.00887  SlogP: 4.7973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107176  Sterimol/B1: 1.969  Sterimol/B2: 3.05372  Sterimol/B3: 5.98696
  Sterimol/B4: 8.71436  Sterimol/L: 17.7838 
 
 Surface and Volume Properties
  Accessible surface: 661.815  Positive charged surface: 486.994  Negative charged surface: 174.821  Volume: 368.625
  Hydrophobic surface: 578.689  Hydrophilic surface: 83.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02650240
PUBCHEM-ZINC00282759