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PUBCHEM-ZINC03689121

 MMsINC code: MMs03042880
Type: Neutral
Formula: C23H30N2O
SMILES:   O(C)c1ccccc1-c1[nH]c2c(cccc2C(CC)C)c1CCCCN
InChI:   InChI=1/C23H30N2O/c1-4-16(2)17-12-9-13-19-18(10-7-8-15-24)23(25-22(17)19)20-11-5-6-14-21(20)26-3/h5-6,9,11-14,16,25H,4,7-8,10,15,24H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.506 g/mol  logS: -5.9564  SlogP: 5.63837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169017  Sterimol/B1: 3.06188  Sterimol/B2: 5.55765  Sterimol/B3: 5.85929
  Sterimol/B4: 6.91575  Sterimol/L: 16.0898 
 
 Surface and Volume Properties
  Accessible surface: 671.762  Positive charged surface: 489.986  Negative charged surface: 176.928  Volume: 377.625
  Hydrophobic surface: 547.165  Hydrophilic surface: 124.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03042881
PUBCHEM-ZINC03689121