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PUBCHEM-ZINC06350730

 MMsINC code: MMs03680691
Type: Neutral
Formula: C21H28N2O
SMILES:   O(CC)c1ccccc1CN1CCC(Nc2cc(ccc2)C)CC1
InChI:   InChI=1/C21H28N2O/c1-3-24-21-10-5-4-8-18(21)16-23-13-11-19(12-14-23)22-20-9-6-7-17(2)15-20/h4-10,15,19,22H,3,11-14,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -4.25102  SlogP: 4.73662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939878  Sterimol/B1: 2.5433  Sterimol/B2: 2.91431  Sterimol/B3: 5.22658
  Sterimol/B4: 8.23603  Sterimol/L: 16.9961 
 
 Surface and Volume Properties
  Accessible surface: 620.549  Positive charged surface: 427.594  Negative charged surface: 192.955  Volume: 348.25
  Hydrophobic surface: 575.199  Hydrophilic surface: 45.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03680692
PUBCHEM-ZINC06350730