MMsINC Database Search


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MMsINC code: MMs01676740

Type: Neutral
Formula: C₂₄H₂₁N₃O₄

SMILES:

O(C)c1cc(ccc1OC)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(OC)nc1

InChI:

InChI=1/C24H21N3O4/c1-29-21-10-8-15(12-22(21)30-2)20-13-18(17-6-4-5-7-19(17)27-20)24(28)26-16-9-11-23(31-3)25-14-16/h4-14H,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.334 kcal/mol

Physical Properties
Molecular Weight: 415.449 g/mol	logS: -5.54285	SlogP: 4.5749	Reactive groups: 0

Topological Properties
Globularity: 0.0110576	Sterimol/B1: 2.18564	Sterimol/B2: 2.68184	Sterimol/B3: 3.15539
Sterimol/B4: 12.6151	Sterimol/L: 20.0374

Surface and Volume Properties
Accessible surface: 713.287	Positive charged surface: 506.053	Negative charged surface: 195.867	Volume: 391.625
Hydrophobic surface: 622.882	Hydrophilic surface: 90.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.