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IBS-ZINC05499645

 MMsINC code: MMs01953850
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)=78.1328 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: 0.101166  Sterimol/B1: 2.4855  Sterimol/B2: 3.63744  Sterimol/B3: 4.89292
  Sterimol/B4: 11.1698  Sterimol/L: 17.2718 
 
 Surface and Volume Properties
  Accessible surface: 741.352  Positive charged surface: 507.576  Negative charged surface: 233.776  Volume: 416.625
  Hydrophobic surface: 624.856  Hydrophilic surface: 116.496
 
 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


MMs01953851
IBS-ZINC05499645