MMsINC Database Search


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MMsINC code: MMs00321481

Type: Ionized
Formula: C₁₈H₁₅N₂O₂-

SMILES:

O=C([O-])c1cc2C3C(CC=C3)C(Nc2cc1)c1ccncc1

InChI:

InChI=1/C18H16N2O2/c21-18(22)12-4-5-16-15(10-12)13-2-1-3-14(13)17(20-16)11-6-8-19-9-7-11/h1-2,4-10,13-14,17,20H,3H2,(H,21,22)/p-1/t13-,14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0895 kcal/mol

Physical Properties
Molecular Weight: 291.33 g/mol	logS: -2.59229	SlogP: 2.3671	Reactive groups: 0

Topological Properties
Globularity: 0.175738	Sterimol/B1: 2.95352	Sterimol/B2: 2.97369	Sterimol/B3: 4.68848
Sterimol/B4: 7.21264	Sterimol/L: 14.6648

Surface and Volume Properties
Accessible surface: 498.248	Positive charged surface: 304.618	Negative charged surface: 193.63	Volume: 280.625
Hydrophobic surface: 334.634	Hydrophilic surface: 163.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs00321480
ASINEX-ZINC04245134