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PUBCHEM-ZINC04212893

 MMsINC code: MMs03101625
Type: Neutral
Formula: C24H29NO
SMILES:   OC1(CC2N(CC1)CC1c3c2cccc3CCc2c1cccc2)C(C)C
InChI:   InChI=1/C24H29NO/c1-16(2)24(26)12-13-25-15-21-19-8-4-3-6-17(19)10-11-18-7-5-9-20(23(18)21)22(25)14-24/h3-9,16,21-22,26H,10-15H2,1-2H3/t21-,22-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.502 g/mol  logS: -5.00905  SlogP: 4.55014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736303  Sterimol/B1: 3.26497  Sterimol/B2: 3.81143  Sterimol/B3: 3.99605
  Sterimol/B4: 6.78309  Sterimol/L: 16.2456 
 
 Surface and Volume Properties
  Accessible surface: 579.548  Positive charged surface: 389.52  Negative charged surface: 190.028  Volume: 360.875
  Hydrophobic surface: 515.477  Hydrophilic surface: 64.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs03101626
PUBCHEM-ZINC04212893