MMsINC Database Search


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MMsINC code: MMs03739748

Type: Ionized
Formula: C₁₄H₁₉N₂O₃-

SMILES:

O=C([O-])C(NC(=O)Nc1ccc(cc1)CC)C(C)C

InChI:

InChI=1/C14H20N2O3/c1-4-10-5-7-11(8-6-10)15-14(19)16-12(9(2)3)13(17)18/h5-9,12H,4H2,1-3H3,(H,17,18)(H2,15,16,19)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.711 kcal/mol

Physical Properties
Molecular Weight: 263.317 g/mol	logS: -3.40437	SlogP: 1.14497	Reactive groups: 0

Topological Properties
Globularity: 0.0578609	Sterimol/B1: 2.99103	Sterimol/B2: 3.03445	Sterimol/B3: 4.13937
Sterimol/B4: 5.27424	Sterimol/L: 16.2688

Surface and Volume Properties
Accessible surface: 517.767	Positive charged surface: 318.028	Negative charged surface: 199.739	Volume: 266.5
Hydrophobic surface: 339.029	Hydrophilic surface: 178.738

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03739747
PUBCHEM-ZINC06450595