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NCID-ZINC05518786

 MMsINC code: MMs02469774
Type: Neutral
Formula: C24H37NO2
SMILES:   Oc1cc2CCC3C4CCC(NCCCCCCO)C4(CCC3c2cc1)C
InChI:   InChI=1/C24H37NO2/c1-24-13-12-20-19-9-7-18(27)16-17(19)6-8-21(20)22(24)10-11-23(24)25-14-4-2-3-5-15-26/h7,9,16,20-23,25-27H,2-6,8,10-15H2,1H3/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)=100.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.565 g/mol  logS: -4.79241  SlogP: 4.75917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360927  Sterimol/B1: 2.21086  Sterimol/B2: 4.85441  Sterimol/B3: 4.86058
  Sterimol/B4: 5.17245  Sterimol/L: 22.8595 
 
 Surface and Volume Properties
  Accessible surface: 681.08  Positive charged surface: 527.486  Negative charged surface: 153.594  Volume: 397.5
  Hydrophobic surface: 559.605  Hydrophilic surface: 121.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02469775
NCID-ZINC05518786