MMsINC Database Search


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MMsINC code: MMs02687937

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)N

InChI:

InChI=1/C21H18N2O3/c22-20(24)18-11-4-5-12-19(18)23-21(25)16-9-6-10-17(13-16)26-14-15-7-2-1-3-8-15/h1-13H,14H2,(H2,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.694 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -5.42527	SlogP: 3.8832	Reactive groups: 0

Topological Properties
Globularity: 0.0335489	Sterimol/B1: 3.5242	Sterimol/B2: 3.98895	Sterimol/B3: 4.0279
Sterimol/B4: 6.325	Sterimol/L: 18.9857

Surface and Volume Properties
Accessible surface: 617.957	Positive charged surface: 345.063	Negative charged surface: 272.894	Volume: 332.25
Hydrophobic surface: 487.514	Hydrophilic surface: 130.443

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.