MMsINC Database Search


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MMsINC code: MMs02341051

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

O=C(Cc1ccc(NC(=O)c2ccccc2)cc1)c1ccccc1

InChI:

InChI=1/C21H17NO2/c23-20(17-7-3-1-4-8-17)15-16-11-13-19(14-12-16)22-21(24)18-9-5-2-6-10-18/h1-14H,15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4503 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -5.48915	SlogP: 4.36427	Reactive groups: 0

Topological Properties
Globularity: 0.0334741	Sterimol/B1: 2.95594	Sterimol/B2: 3.78148	Sterimol/B3: 3.82768
Sterimol/B4: 4.15909	Sterimol/L: 20.6

Surface and Volume Properties
Accessible surface: 589.489	Positive charged surface: 320.096	Negative charged surface: 269.393	Volume: 316.75
Hydrophobic surface: 523.713	Hydrophilic surface: 65.776

Pharmacophoric Properties
Hydrogen bond donors: 1	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.