MMsINC Database Search


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MMsINC code: MMs01553985

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.293 kcal/mol

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

Topological Properties
Globularity: 0.0384054	Sterimol/B1: 3.29187	Sterimol/B2: 3.74773	Sterimol/B3: 4.24469
Sterimol/B4: 5.46975	Sterimol/L: 21.7017

Surface and Volume Properties
Accessible surface: 640.116	Positive charged surface: 359.294	Negative charged surface: 280.822	Volume: 334.375
Hydrophobic surface: 433.503	Hydrophilic surface: 206.613

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.