MMsINC Database Search


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MMsINC code: MMs01402407

Type: Neutral
Formula: C₂₁H₁₈N₂O₅

SMILES:

O=C1N(Cc2ccccc2)C(=O)c2c1cc(cc2)C(OCC(=O)NC1CC1)=O

InChI:

InChI=1/C21H18N2O5/c24-18(22-15-7-8-15)12-28-21(27)14-6-9-16-17(10-14)20(26)23(19(16)25)11-13-4-2-1-3-5-13/h1-6,9-10,15H,7-8,11-12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3156 kcal/mol

Physical Properties
Molecular Weight: 378.384 g/mol	logS: -4.80931	SlogP: 2.1846	Reactive groups: 0

Topological Properties
Globularity: 0.0425105	Sterimol/B1: 2.42085	Sterimol/B2: 3.56235	Sterimol/B3: 4.80824
Sterimol/B4: 5.8782	Sterimol/L: 20.6166

Surface and Volume Properties
Accessible surface: 666.649	Positive charged surface: 387.492	Negative charged surface: 279.158	Volume: 350.25
Hydrophobic surface: 455.645	Hydrophilic surface: 211.004

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.