MMsINC Database Search


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MMsINC code: MMs00915673

Type: Ionized
Formula: C₁₅H₁₇N₂O₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1CC(=O)NC(C)C)C

InChI:

InChI=1/C15H18N2O3/c1-9(2)16-13(18)8-11-10-6-4-5-7-12(10)17(3)14(11)15(19)20/h4-7,9H,8H2,1-3H3,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5201 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -2.81358	SlogP: 0.96807	Reactive groups: 0

Topological Properties
Globularity: 0.112787	Sterimol/B1: 2.18194	Sterimol/B2: 4.09366	Sterimol/B3: 5.29742
Sterimol/B4: 5.79759	Sterimol/L: 13.9343

Surface and Volume Properties
Accessible surface: 496.266	Positive charged surface: 306.542	Negative charged surface: 184.728	Volume: 264
Hydrophobic surface: 371.973	Hydrophilic surface: 124.293

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

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:

MMs00915672
CHEMDIV-ZINC03660289