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IBS-ZINC05499653

 MMsINC code: MMs01953852
Type: Neutral
Formula: C25H37NO
SMILES:   O(C(C)C)c1ccc(cc1)C(CCC(C)C)CCNC(C)c1ccccc1
InChI:   InChI=1/C25H37NO/c1-19(2)11-12-24(23-13-15-25(16-14-23)27-20(3)4)17-18-26-21(5)22-9-7-6-8-10-22/h6-10,13-16,19-21,24,26H,11-12,17-18H2,1-5H3/t21-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.577 g/mol  logS: -6.76463  SlogP: 6.83  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665791  Sterimol/B1: 2.412  Sterimol/B2: 3.75574  Sterimol/B3: 4.73345
  Sterimol/B4: 10.7407  Sterimol/L: 19.3096 
 
 Surface and Volume Properties
  Accessible surface: 743.426  Positive charged surface: 503.189  Negative charged surface: 240.237  Volume: 419.875
  Hydrophobic surface: 629.075  Hydrophilic surface: 114.351
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01953853
IBS-ZINC05499653