MMsINC Database Search


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MMsINC code: MMs00735044

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

O=C1N(c2c3c1cccc3ccc2)C(C(=O)Nc1ccccc1C(OC)=O)C

InChI:

InChI=1/C22H18N2O4/c1-13(20(25)23-17-11-4-3-9-15(17)22(27)28-2)24-18-12-6-8-14-7-5-10-16(19(14)18)21(24)26/h3-13H,1-2H3,(H,23,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.712 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -6.18663	SlogP: 3.6138	Reactive groups: 0

Topological Properties
Globularity: 0.0751954	Sterimol/B1: 1.97041	Sterimol/B2: 4.6009	Sterimol/B3: 5.86755
Sterimol/B4: 6.23196	Sterimol/L: 17.0745

Surface and Volume Properties
Accessible surface: 627.873	Positive charged surface: 375.549	Negative charged surface: 241.508	Volume: 349.625
Hydrophobic surface: 532.275	Hydrophilic surface: 95.598

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.