MMsINC Database Search


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MMsINC code: MMs00501022

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C(NCc1ccccc1)c1ccccc1NC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4112 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.2689	SlogP: 4.1353	Reactive groups: 0

Topological Properties
Globularity: 0.0497645	Sterimol/B1: 3.59569	Sterimol/B2: 3.82965	Sterimol/B3: 4.01999
Sterimol/B4: 7.7923	Sterimol/L: 17.9288

Surface and Volume Properties
Accessible surface: 603.491	Positive charged surface: 339.244	Negative charged surface: 264.247	Volume: 325
Hydrophobic surface: 536.162	Hydrophilic surface: 67.329

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.