MMsINC Database Search


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MMsINC code: MMs01553984

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)CC#N)cc1)C(C(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C20H18N2O4/c1-13-3-5-15(6-4-13)19(24)14(2)26-20(25)16-7-9-17(10-8-16)22-18(23)11-12-21/h3-10,14H,11H2,1-2H3,(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5667 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -5.12837	SlogP: 3.2754	Reactive groups: 0

Topological Properties
Globularity: 0.0281269	Sterimol/B1: 2.12404	Sterimol/B2: 3.48307	Sterimol/B3: 4.26265
Sterimol/B4: 5.29738	Sterimol/L: 22.1097

Surface and Volume Properties
Accessible surface: 644.911	Positive charged surface: 359.831	Negative charged surface: 285.08	Volume: 334.875
Hydrophobic surface: 438.263	Hydrophilic surface: 206.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.