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NCID-ZINC01687282

 MMsINC code: MMs02319996
Type: Neutral
Formula: C21H29NO
SMILES:   OC(C(N(CC)CC)C)c1c2c(c3CCCCc3c1)cccc2
InChI:   InChI=1/C21H29NO/c1-4-22(5-2)15(3)21(23)20-14-16-10-6-7-11-17(16)18-12-8-9-13-19(18)20/h8-9,12-15,21,23H,4-7,10-11H2,1-3H3/t15-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.469 g/mol  logS: -5.78954  SlogP: 4.57774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671279  Sterimol/B1: 3.28609  Sterimol/B2: 3.70957  Sterimol/B3: 4.45601
  Sterimol/B4: 6.22726  Sterimol/L: 15.5008 
 
 Surface and Volume Properties
  Accessible surface: 549.291  Positive charged surface: 373.925  Negative charged surface: 167.696  Volume: 337.375
  Hydrophobic surface: 463.856  Hydrophilic surface: 85.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02319997
NCID-ZINC01687282