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MMsINC code: MMs02360753

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

OC(=O)c1ccc(NCc2cc(\N=C\c3ccccc3)ccc2)cc1

InChI:

InChI=1/C21H18N2O2/c24-21(25)18-9-11-19(12-10-18)22-15-17-7-4-8-20(13-17)23-14-16-5-2-1-3-6-16/h1-14,22H,15H2,(H,24,25)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0274 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -4.84338	SlogP: 5.0139	Reactive groups: 0

Topological Properties
Globularity: 0.0523188	Sterimol/B1: 2.13941	Sterimol/B2: 3.33745	Sterimol/B3: 4.06673
Sterimol/B4: 8.06996	Sterimol/L: 20.135

Surface and Volume Properties
Accessible surface: 633.364	Positive charged surface: 364.891	Negative charged surface: 268.473	Volume: 328.375
Hydrophobic surface: 500.784	Hydrophilic surface: 132.58

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02360754
NCID-ZINC01746115