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MMsINC code: MMs00841784

Type: Ionized
Formula: C₁₈H₁₅N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C18H16N2O2/c1-11-7-8-13(9-12(11)2)19-17-10-15(18(21)22)14-5-3-4-6-16(14)20-17/h3-10H,1-2H3,(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)=64.0569 kcal/mol

Physical Properties
Molecular Weight: 291.33 g/mol	logS: -5.08269	SlogP: 2.95874	Reactive groups: 0

Topological Properties
Globularity: 0.0146255	Sterimol/B1: 2.63479	Sterimol/B2: 3.08328	Sterimol/B3: 3.54151
Sterimol/B4: 7.13531	Sterimol/L: 15.2896

Surface and Volume Properties
Accessible surface: 532.283	Positive charged surface: 274.849	Negative charged surface: 251.541	Volume: 284.875
Hydrophobic surface: 415.233	Hydrophilic surface: 117.05

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00841783
CHEMDIV-ZINC00215768