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PUBCHEM-ZINC01841831

 MMsINC code: MMs02821928
Type: Neutral
Formula: C19H32N2O2
SMILES:   O(C(=O)c1ccc(N)cc1)C(CNC(CC(C)C)CC(C)C)C
InChI:   InChI=1/C19H32N2O2/c1-13(2)10-18(11-14(3)4)21-12-15(5)23-19(22)16-6-8-17(20)9-7-16/h6-9,13-15,18,21H,10-12,20H2,1-5H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.477 g/mol  logS: -4.70048  SlogP: 3.8645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179516  Sterimol/B1: 3.18424  Sterimol/B2: 3.78927  Sterimol/B3: 5.81594
  Sterimol/B4: 7.77604  Sterimol/L: 16.1343 
 
 Surface and Volume Properties
  Accessible surface: 633.161  Positive charged surface: 435.999  Negative charged surface: 197.162  Volume: 351.875
  Hydrophobic surface: 444.38  Hydrophilic surface: 188.781
 
 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


MMs02821929
PUBCHEM-ZINC01841831