MMsINC Database Search


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MMsINC code: MMs02761138

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C(Nc1ccccc1)c1cc(NC(=O)c2ccc(cc2)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.605 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.79878	SlogP: 4.49962	Reactive groups: 0

Topological Properties
Globularity: 0.0139623	Sterimol/B1: 2.4567	Sterimol/B2: 3.11939	Sterimol/B3: 3.5757
Sterimol/B4: 7.50806	Sterimol/L: 19.6845

Surface and Volume Properties
Accessible surface: 609.372	Positive charged surface: 336.158	Negative charged surface: 273.213	Volume: 328.25
Hydrophobic surface: 535.84	Hydrophilic surface: 73.532

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.