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MMsINC code: MMs00865665

Type: Ionized
Formula: C₁₈H₁₅N₂O₂-

SMILES:

O=C([O-])c1cc2C3C(CC=C3)C(Nc2cc1)c1ncccc1

InChI:

InChI=1/C18H16N2O2/c21-18(22)11-7-8-15-14(10-11)12-4-3-5-13(12)17(20-15)16-6-1-2-9-19-16/h1-4,6-10,12-13,17,20H,5H2,(H,21,22)/p-1/t12-,13-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.114 kcal/mol

Physical Properties
Molecular Weight: 291.33 g/mol	logS: -2.74521	SlogP: 2.3671	Reactive groups: 0

Topological Properties
Globularity: 0.0675658	Sterimol/B1: 2.79177	Sterimol/B2: 3.17671	Sterimol/B3: 4.2652
Sterimol/B4: 7.44979	Sterimol/L: 15.482

Surface and Volume Properties
Accessible surface: 506.577	Positive charged surface: 291.383	Negative charged surface: 215.194	Volume: 278.625
Hydrophobic surface: 365.516	Hydrophilic surface: 141.061

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:

MMs00865664
CHEMDIV-ZINC01418688