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PUBCHEM-ZINC01855335

 MMsINC code: MMs02828018
Type: Neutral
Formula: C19H30N2O2
SMILES:   O(C(=O)c1ccc(N)cc1)CC(NC(C)C1CCCCC1)(C)C
InChI:   InChI=1/C19H30N2O2/c1-14(15-7-5-4-6-8-15)21-19(2,3)13-23-18(22)16-9-11-17(20)12-10-16/h9-12,14-15,21H,4-8,13,20H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.461 g/mol  logS: -4.41043  SlogP: 3.7626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577763  Sterimol/B1: 2.24  Sterimol/B2: 3.19966  Sterimol/B3: 5.30863
  Sterimol/B4: 6.05352  Sterimol/L: 18.1781 
 
 Surface and Volume Properties
  Accessible surface: 596.889  Positive charged surface: 413.922  Negative charged surface: 182.967  Volume: 337.625
  Hydrophobic surface: 445.482  Hydrophilic surface: 151.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02828019
PUBCHEM-ZINC01855335