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NCID-ZINC04900321

 MMsINC code: MMs02414863
Type: Neutral
Formula: C24H35NO2
SMILES:   OC1(CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3)CN1CCCCC1
InChI:   InChI=1/C24H35NO2/c1-23-11-9-20-19-8-6-18(26)15-17(19)5-7-21(20)22(23)10-12-24(23,27)16-25-13-3-2-4-14-25/h6,8,15,20-22,26-27H,2-5,7,9-14,16H2,1H3/t20-,21+,22+,23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.549 g/mol  logS: -4.87043  SlogP: 4.46527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175169  Sterimol/B1: 2.99305  Sterimol/B2: 3.07955  Sterimol/B3: 5.49193
  Sterimol/B4: 7.10314  Sterimol/L: 15.1868 
 
 Surface and Volume Properties
  Accessible surface: 585.476  Positive charged surface: 450.193  Negative charged surface: 135.282  Volume: 380.625
  Hydrophobic surface: 496.037  Hydrophilic surface: 89.439
 
 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


MMs02414864
NCID-ZINC04900321