MMsINC Database Search


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MMsINC code: MMs02344691

Type: Neutral
Formula: C₂₀H₁₆N₂O₃

SMILES:

OC(=O)c1ccccc1-c1ccccc1C(=O)Nc1nccc(c1)C

InChI:

InChI=1/C20H16N2O3/c1-13-10-11-21-18(12-13)22-19(23)16-8-4-2-6-14(16)15-7-3-5-9-17(15)20(24)25/h2-12H,1H3,(H,24,25)(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.151 kcal/mol

Physical Properties
Molecular Weight: 332.359 g/mol	logS: -5.27769	SlogP: 4.00752	Reactive groups: 0

Topological Properties
Globularity: 0.11435	Sterimol/B1: 3.68204	Sterimol/B2: 5.35825	Sterimol/B3: 5.80186
Sterimol/B4: 6.25311	Sterimol/L: 14.3302

Surface and Volume Properties
Accessible surface: 567.549	Positive charged surface: 349.001	Negative charged surface: 217.208	Volume: 313.25
Hydrophobic surface: 473.032	Hydrophilic surface: 94.517

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02344692
NCID-ZINC01719569