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PUBCHEM-ZINC03741679

 MMsINC code: MMs03067054
Type: Neutral
Formula: C21H26N2O
SMILES:   O(C)c1ccccc1-c1[nH]c2c(cc(cc2C)C)c1CCCCN
InChI:   InChI=1/C21H26N2O/c1-14-12-15(2)20-18(13-14)16(8-6-7-11-22)21(23-20)17-9-4-5-10-19(17)24-3/h4-5,9-10,12-13,23H,6-8,11,22H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.452 g/mol  logS: -4.88466  SlogP: 4.74171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207812  Sterimol/B1: 4.40649  Sterimol/B2: 4.637  Sterimol/B3: 5.41356
  Sterimol/B4: 7.3108  Sterimol/L: 13.5045 
 
 Surface and Volume Properties
  Accessible surface: 629.781  Positive charged surface: 452.867  Negative charged surface: 171.881  Volume: 346.125
  Hydrophobic surface: 544.516  Hydrophilic surface: 85.265
 
 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


MMs03067055
PUBCHEM-ZINC03741679