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MMsINC code: MMs01677808

Type: Tautomer
Formula: C₁₄H₂₀N₂O₃

SMILES:

O(C(=O)C(NCC(=O)Nc1cc(C)c(cc1)C)C)C

InChI:

InChI=1/C14H20N2O3/c1-9-5-6-12(7-10(9)2)16-13(17)8-15-11(3)14(18)19-4/h5-7,11,15H,8H2,1-4H3,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9911 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -3.03713	SlogP: 1.39304	Reactive groups: 0

Topological Properties
Globularity: 0.0502061	Sterimol/B1: 2.56397	Sterimol/B2: 3.81407	Sterimol/B3: 3.90331
Sterimol/B4: 5.07779	Sterimol/L: 17.6974

Surface and Volume Properties
Accessible surface: 545.955	Positive charged surface: 376.649	Negative charged surface: 169.306	Volume: 264.625
Hydrophobic surface: 426.783	Hydrophilic surface: 119.172

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01677807
ENAMINE-ZINC06584745