MMsINC Database Search


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MMsINC code: MMs02630160

Type: Ionized
Formula: C₁₆H₂₀N₃O₃-

SMILES:

o1nc(cc1NC(C(C)C)C(=O)[O-])-c1ccc(N(C)C)cc1

InChI:

InChI=1/C16H21N3O3/c1-10(2)15(16(20)21)17-14-9-13(18-22-14)11-5-7-12(8-6-11)19(3)4/h5-10,15,17H,1-4H3,(H,20,21)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.49 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -3.44858	SlogP: 1.594	Reactive groups: 0

Topological Properties
Globularity: 0.0339701	Sterimol/B1: 2.4051	Sterimol/B2: 3.84314	Sterimol/B3: 4.11313
Sterimol/B4: 5.27615	Sterimol/L: 17.6646

Surface and Volume Properties
Accessible surface: 567.153	Positive charged surface: 374.818	Negative charged surface: 192.336	Volume: 296.5
Hydrophobic surface: 413.223	Hydrophilic surface: 153.93

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02630159
PUBCHEM-ZINC00048699