MMsINC Database Search


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MMsINC code: MMs00881525

Type: Ionized
Formula: C₁₆H₁₇N₂O₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1CC(=O)N1CCCC1)C

InChI:

InChI=1/C16H18N2O3/c1-17-13-7-3-2-6-11(13)12(15(17)16(20)21)10-14(19)18-8-4-5-9-18/h2-3,6-7H,4-5,8-10H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7429 kcal/mol

Physical Properties
Molecular Weight: 285.323 g/mol	logS: -2.60555	SlogP: 1.06587	Reactive groups: 0

Topological Properties
Globularity: 0.0711929	Sterimol/B1: 3.00558	Sterimol/B2: 3.17904	Sterimol/B3: 3.86666
Sterimol/B4: 7.75137	Sterimol/L: 14.2586

Surface and Volume Properties
Accessible surface: 504.649	Positive charged surface: 336.961	Negative charged surface: 163.475	Volume: 273.875
Hydrophobic surface: 410.497	Hydrophilic surface: 94.152

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00881524
CHEMDIV-ZINC02494056