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MMsINC code: MMs00838673

Type: Ionized
Formula: C₁₈H₁₅N₂O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)Nc1ccccc1C

InChI:

InChI=1/C18H16N2O3/c1-11-6-2-4-8-14(11)19-16(21)10-13-12-7-3-5-9-15(12)20-17(13)18(22)23/h2-9,20H,10H2,1H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8682 kcal/mol

Physical Properties
Molecular Weight: 307.329 g/mol	logS: -4.24948	SlogP: 2.02099	Reactive groups: 0

Topological Properties
Globularity: 0.0775742	Sterimol/B1: 3.49377	Sterimol/B2: 3.53653	Sterimol/B3: 3.74834
Sterimol/B4: 6.62934	Sterimol/L: 15.5043

Surface and Volume Properties
Accessible surface: 524.174	Positive charged surface: 278.492	Negative charged surface: 240.671	Volume: 287.75
Hydrophobic surface: 412.503	Hydrophilic surface: 111.671

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00838672
CHEMDIV-ZINC00201633