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IBS-ZINC02091721

 MMsINC code: MMs01782411
Type: Neutral
Formula: C20H34N2O2
SMILES:   O(C(C)C)c1ccc(cc1)C(C(C)C)CC(=O)NCCCN(C)C
InChI:   InChI=1/C20H34N2O2/c1-15(2)19(14-20(23)21-12-7-13-22(5)6)17-8-10-18(11-9-17)24-16(3)4/h8-11,15-16,19H,7,12-14H2,1-6H3,(H,21,23)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.504 g/mol  logS: -3.82452  SlogP: 3.6714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692523  Sterimol/B1: 2.27268  Sterimol/B2: 3.33961  Sterimol/B3: 4.35812
  Sterimol/B4: 11.3764  Sterimol/L: 17.5285 
 
 Surface and Volume Properties
  Accessible surface: 680.387  Positive charged surface: 541.641  Negative charged surface: 138.746  Volume: 368.75
  Hydrophobic surface: 558.841  Hydrophilic surface: 121.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01782412
IBS-ZINC02091721