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PUBCHEM-ZINC01688495

 MMsINC code: MMs02818620
Type: Neutral
Formula: C22H28N2O
SMILES:   O(CC)C1CCN(CC1)CCCn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C22H28N2O/c1-2-25-18-12-16-23(17-13-18)14-7-15-24-21-10-5-3-8-19(21)20-9-4-6-11-22(20)24/h3-6,8-11,18H,2,7,12-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.479 g/mol  logS: -4.53736  SlogP: 4.9519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854443  Sterimol/B1: 2.48802  Sterimol/B2: 5.19215  Sterimol/B3: 5.63963
  Sterimol/B4: 6.33213  Sterimol/L: 17.7162 
 
 Surface and Volume Properties
  Accessible surface: 657.677  Positive charged surface: 447.119  Negative charged surface: 198.256  Volume: 358.25
  Hydrophobic surface: 627.538  Hydrophilic surface: 30.139
 
 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


MMs02818621
PUBCHEM-ZINC01688495