MMsINC Database Search


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MMsINC code: MMs00841789

Type: Ionized
Formula: C₁₈H₁₅N₂O₃-

SMILES:

O(CC)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)[O-])cc1

InChI:

InChI=1/C18H16N2O3/c1-2-23-13-9-7-12(8-10-13)19-17-11-15(18(21)22)14-5-3-4-6-16(14)20-17/h3-11H,2H2,1H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7627 kcal/mol

Physical Properties
Molecular Weight: 307.329 g/mol	logS: -4.51244	SlogP: 2.7406	Reactive groups: 0

Topological Properties
Globularity: 0.010129	Sterimol/B1: 2.60892	Sterimol/B2: 2.80406	Sterimol/B3: 4.54254
Sterimol/B4: 6.07673	Sterimol/L: 16.9327

Surface and Volume Properties
Accessible surface: 564.026	Positive charged surface: 309.283	Negative charged surface: 248.78	Volume: 294.125
Hydrophobic surface: 416.807	Hydrophilic surface: 147.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00841788
CHEMDIV-ZINC00215774