MMsINC Database Search


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MMsINC code: MMs00468556

Type: Ionized
Formula: C₁₆H₁₇N₂O₃-

SMILES:

O=C([O-])C1N(CCC1)C(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H18N2O3/c19-15(18-9-3-6-14(18)16(20)21)8-7-11-10-17-13-5-2-1-4-12(11)13/h1-2,4-5,10,14,17H,3,6-9H2,(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9529 kcal/mol

Physical Properties
Molecular Weight: 285.323 g/mol	logS: -2.46698	SlogP: 0.84137	Reactive groups: 0

Topological Properties
Globularity: 0.0881282	Sterimol/B1: 2.41974	Sterimol/B2: 2.84886	Sterimol/B3: 4.56879
Sterimol/B4: 6.40031	Sterimol/L: 15.1493

Surface and Volume Properties
Accessible surface: 528.648	Positive charged surface: 315.987	Negative charged surface: 208.192	Volume: 273.875
Hydrophobic surface: 374.359	Hydrophilic surface: 154.289

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

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Parent related molecule:

MMs00468555
AURORAFEINCHEMIE-ZINC04090436