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ENAMINE-ZINC03459769

 MMsINC code: MMs01456507
Type: Neutral
Formula: C18H29N2O3+
SMILES:   O(C(=O)c1c(C)c([nH]c1C)C(=O)C([NH+]1CCC(CC1)C)C)CC
InChI:   InChI=1/C18H28N2O3/c1-6-23-18(22)15-12(3)16(19-13(15)4)17(21)14(5)20-9-7-11(2)8-10-20/h11,14,19H,6-10H2,1-5H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.441 g/mol  logS: -2.93881  SlogP: 1.69424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600968  Sterimol/B1: 2.26419  Sterimol/B2: 3.56313  Sterimol/B3: 4.1491
  Sterimol/B4: 7.90835  Sterimol/L: 18.1663 
 
 Surface and Volume Properties
  Accessible surface: 607.668  Positive charged surface: 449.704  Negative charged surface: 157.964  Volume: 336
  Hydrophobic surface: 472.86  Hydrophilic surface: 134.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01456508
ENAMINE-ZINC03459769