MMsINC Database Search


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MMsINC code: MMs00112249

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C(NNC(=O)c1ccc(cc1)-c1ccccc1)c1ccccc1C

InChI:

InChI=1/C21H18N2O2/c1-15-7-5-6-10-19(15)21(25)23-22-20(24)18-13-11-17(12-14-18)16-8-3-2-4-9-16/h2-14H,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.255 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -6.4837	SlogP: 3.73682	Reactive groups: 0

Topological Properties
Globularity: 0.0015233	Sterimol/B1: 2.06736	Sterimol/B2: 2.08098	Sterimol/B3: 2.49075
Sterimol/B4: 6.87166	Sterimol/L: 20.6714

Surface and Volume Properties
Accessible surface: 598.532	Positive charged surface: 303.172	Negative charged surface: 284.792	Volume: 323.625
Hydrophobic surface: 516.316	Hydrophilic surface: 82.216

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.