MMsINC Database Search


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MMsINC code: MMs01406403

Type: Neutral
Formula: C₂₃H₁₈N₂O₄

SMILES:

O(c1ccccc1C(OC(C(=O)Nc1ccccc1C#N)C)=O)c1ccccc1

InChI:

InChI=1/C23H18N2O4/c1-16(22(26)25-20-13-7-5-9-17(20)15-24)28-23(27)19-12-6-8-14-21(19)29-18-10-3-2-4-11-18/h2-14,16H,1H3,(H,25,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.234 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -6.22389	SlogP: 4.53458	Reactive groups: 0

Topological Properties
Globularity: 0.0620055	Sterimol/B1: 2.31705	Sterimol/B2: 3.62429	Sterimol/B3: 6.21436
Sterimol/B4: 7.20495	Sterimol/L: 19.7558

Surface and Volume Properties
Accessible surface: 676.299	Positive charged surface: 367.677	Negative charged surface: 308.622	Volume: 369
Hydrophobic surface: 530.024	Hydrophilic surface: 146.275

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.