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PUBCHEM-ZINC02694539

 MMsINC code: MMs02910986
Type: Neutral
Formula: C21H29NO2
SMILES:   O(CC(O)CNC(C)c1ccccc1)c1ccccc1C(CC)C
InChI:   InChI=1/C21H29NO2/c1-4-16(2)20-12-8-9-13-21(20)24-15-19(23)14-22-17(3)18-10-6-5-7-11-18/h5-13,16-17,19,22-23H,4,14-15H2,1-3H3/t16-,17+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -4.8009  SlogP: 4.3861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055832  Sterimol/B1: 1.969  Sterimol/B2: 2.95189  Sterimol/B3: 4.91222
  Sterimol/B4: 8.85197  Sterimol/L: 17.6156 
 
 Surface and Volume Properties
  Accessible surface: 661.251  Positive charged surface: 429.735  Negative charged surface: 231.516  Volume: 354.375
  Hydrophobic surface: 546.957  Hydrophilic surface: 114.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02910987
PUBCHEM-ZINC02694539