MMsINC Database Search


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MMsINC code: MMs00757901

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)Nc2ccccc2C)cc1

InChI:

InChI=1/C21H20N2O2/c1-16-7-5-6-10-20(16)23-21(24)22-18-11-13-19(14-12-18)25-15-17-8-3-2-4-9-17/h2-14H,15H2,1H3,(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8836 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -5.2308	SlogP: 5.48442	Reactive groups: 0

Topological Properties
Globularity: 0.0249468	Sterimol/B1: 2.05991	Sterimol/B2: 2.84559	Sterimol/B3: 3.75276
Sterimol/B4: 6.64184	Sterimol/L: 20.6779

Surface and Volume Properties
Accessible surface: 628.801	Positive charged surface: 367.921	Negative charged surface: 260.88	Volume: 333
Hydrophobic surface: 569.788	Hydrophilic surface: 59.013

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.