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PUBCHEM-ZINC06411210

 MMsINC code: MMs03714441
Type: Neutral
Formula: C20H29NO2
SMILES:   O(CC)c1cc2C3C(C4CCC(N)C4(CC3)C)CCc2cc1O
InChI:   InChI=1/C20H29NO2/c1-3-23-18-11-15-12(10-17(18)22)4-5-14-13(15)8-9-20(2)16(14)6-7-19(20)21/h10-11,13-14,16,19,22H,3-9,21H2,1-2H3/t13-,14-,16-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.457 g/mol  logS: -4.48988  SlogP: 3.97427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775851  Sterimol/B1: 2.54366  Sterimol/B2: 3.32699  Sterimol/B3: 3.94007
  Sterimol/B4: 7.44259  Sterimol/L: 15.2912 
 
 Surface and Volume Properties
  Accessible surface: 555.12  Positive charged surface: 421.975  Negative charged surface: 133.145  Volume: 324.375
  Hydrophobic surface: 413.56  Hydrophilic surface: 141.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03714442
PUBCHEM-ZINC06411210