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IBS-ZINC05348225

 MMsINC code: MMs01942928
Type: Neutral
Formula: C21H34N2O2
SMILES:   O1CCC(CC1(C)C)C(CC(=O)NCCN(C)C)c1ccc(cc1)C
InChI:   InChI=1/C21H34N2O2/c1-16-6-8-17(9-7-16)19(14-20(24)22-11-12-23(4)5)18-10-13-25-21(2,3)15-18/h6-9,18-19H,10-15H2,1-5H3,(H,22,24)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.515 g/mol  logS: -3.14654  SlogP: 3.35172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771515  Sterimol/B1: 1.98716  Sterimol/B2: 3.37125  Sterimol/B3: 4.12549
  Sterimol/B4: 11.0447  Sterimol/L: 18.2216 
 
 Surface and Volume Properties
  Accessible surface: 665.793  Positive charged surface: 530.93  Negative charged surface: 134.863  Volume: 373
  Hydrophobic surface: 582.823  Hydrophilic surface: 82.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01942929
IBS-ZINC05348225