MMsINC Database Search


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MMsINC code: MMs00302588

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

o1cccc1CN1C(C(C(=O)c2cc(OC)ccc2)C(=O)C1=O)c1ccncc1

InChI:

InChI=1/C22H18N2O5/c1-28-16-5-2-4-15(12-16)20(25)18-19(14-7-9-23-10-8-14)24(22(27)21(18)26)13-17-6-3-11-29-17/h2-12,18-19H,13H2,1H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6655 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -4.07265	SlogP: 3.1968	Reactive groups: 0

Topological Properties
Globularity: 0.130204	Sterimol/B1: 3.83815	Sterimol/B2: 4.91482	Sterimol/B3: 5.44759
Sterimol/B4: 7.64448	Sterimol/L: 15.6238

Surface and Volume Properties
Accessible surface: 635.697	Positive charged surface: 383.828	Negative charged surface: 251.869	Volume: 359
Hydrophobic surface: 508.119	Hydrophilic surface: 127.578

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.