MMsINC Database Search


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MMsINC code: MMs02683915

Type: Ionized
Formula: C₁₄H₁₇N₂O₃-

SMILES:

O=C(Nc1ncc(cc1)C)C1CCCCC1C(=O)[O-]

InChI:

InChI=1/C14H18N2O3/c1-9-6-7-12(15-8-9)16-13(17)10-4-2-3-5-11(10)14(18)19/h6-8,10-11H,2-5H2,1H3,(H,18,19)(H,15,16,17)/p-1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.89621 kcal/mol

Physical Properties
Molecular Weight: 261.301 g/mol	logS: -2.15263	SlogP: 0.88482	Reactive groups: 0

Topological Properties
Globularity: 0.0360677	Sterimol/B1: 2.87066	Sterimol/B2: 3.25457	Sterimol/B3: 3.59127
Sterimol/B4: 5.234	Sterimol/L: 15.403

Surface and Volume Properties
Accessible surface: 484.692	Positive charged surface: 323.97	Negative charged surface: 160.722	Volume: 250.5
Hydrophobic surface: 373.237	Hydrophilic surface: 111.455

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02683914
PUBCHEM-ZINC00441679