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PUBCHEM-ZINC01854403

 MMsINC code: MMs02827592
Type: Neutral
Formula: C22H30N2O
SMILES:   O(C(c1ccc(cc1)C)c1ccccc1)CCN1CCCN(CC1)C
InChI:   InChI=1/C22H30N2O/c1-19-9-11-21(12-10-19)22(20-7-4-3-5-8-20)25-18-17-24-14-6-13-23(2)15-16-24/h3-5,7-12,22H,6,13-18H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.495 g/mol  logS: -3.88929  SlogP: 3.83402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119531  Sterimol/B1: 1.99169  Sterimol/B2: 3.62233  Sterimol/B3: 4.34512
  Sterimol/B4: 10.0586  Sterimol/L: 14.7633 
 
 Surface and Volume Properties
  Accessible surface: 632.203  Positive charged surface: 475.638  Negative charged surface: 156.565  Volume: 368.125
  Hydrophobic surface: 630.289  Hydrophilic surface: 1.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02827593
PUBCHEM-ZINC01854403