MMsINC Database Search


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MMsINC code: MMs02220099

Type: Ionized
Formula: C₁₈H₁₅N₂O₃-

SMILES:

O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)CCC(=O)[O-]

InChI:

InChI=1/C18H16N2O3/c21-17(22)11-10-16-19-15-9-5-4-8-14(15)18(23)20(16)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.427 kcal/mol

Physical Properties
Molecular Weight: 307.329 g/mol	logS: -3.87349	SlogP: 2.1691	Reactive groups: 0

Topological Properties
Globularity: 0.116777	Sterimol/B1: 2.2061	Sterimol/B2: 2.95214	Sterimol/B3: 5.0604
Sterimol/B4: 9.18441	Sterimol/L: 14.05

Surface and Volume Properties
Accessible surface: 528.086	Positive charged surface: 290.79	Negative charged surface: 237.296	Volume: 293
Hydrophobic surface: 394.739	Hydrophilic surface: 133.347

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02220098
NCID-ZINC01556704