MMsINC Database Search


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MMsINC code: MMs02612338

Type: Neutral
Formula: C₂₅H₂₁N₃O₃

SMILES:

O(C)c1nc(nc(OC)c1)-c1cc(NC(=O)c2ccc(cc2)-c2ccccc2)ccc1

InChI:

InChI=1/C25H21N3O3/c1-30-22-16-23(31-2)28-24(27-22)20-9-6-10-21(15-20)26-25(29)19-13-11-18(12-14-19)17-7-4-3-5-8-17/h3-16H,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.034 kcal/mol

Physical Properties
Molecular Weight: 411.461 g/mol	logS: -8.09305	SlogP: 5.0801	Reactive groups: 0

Topological Properties
Globularity: 0.0133794	Sterimol/B1: 2.37649	Sterimol/B2: 2.52166	Sterimol/B3: 3.56684
Sterimol/B4: 9.59565	Sterimol/L: 22.4888

Surface and Volume Properties
Accessible surface: 690.454	Positive charged surface: 423.841	Negative charged surface: 252.639	Volume: 398.625
Hydrophobic surface: 603.008	Hydrophilic surface: 87.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.