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PUBCHEM-ZINC03741025

 MMsINC code: MMs03066674
Type: Neutral
Formula: C22H28N2O
SMILES:   O(C)c1c(cccc1C)-c1[nH]c2c(cccc2CC)c1CCCCN
InChI:   InChI=1/C22H28N2O/c1-4-16-10-8-12-17-18(11-5-6-14-23)21(24-20(16)17)19-13-7-9-15(2)22(19)25-3/h7-10,12-13,24H,4-6,11,14,23H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.479 g/mol  logS: -5.08643  SlogP: 4.99566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213445  Sterimol/B1: 2.44822  Sterimol/B2: 5.77102  Sterimol/B3: 6.64429
  Sterimol/B4: 7.40321  Sterimol/L: 14.2881 
 
 Surface and Volume Properties
  Accessible surface: 632.896  Positive charged surface: 453.712  Negative charged surface: 175.433  Volume: 362
  Hydrophobic surface: 526.063  Hydrophilic surface: 106.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03066675
PUBCHEM-ZINC03741025