MMsINC Database Search


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MMsINC code: MMs01958742

Type: Neutral
Formula: C₂₆H₁₇N₃O₂

SMILES:

O=C1n2c3c(nc(cc3c3c2cccc3)C(=O)NCc2ccccc2)-c2c1cccc2

InChI:

InChI=1/C26H17N3O2/c30-25(27-15-16-8-2-1-3-9-16)21-14-20-17-10-6-7-13-22(17)29-24(20)23(28-21)18-11-4-5-12-19(18)26(29)31/h1-14H,15H2,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8892 kcal/mol

Physical Properties
Molecular Weight: 403.441 g/mol	logS: -7.12917	SlogP: 5.0548	Reactive groups: 0

Topological Properties
Globularity: 0.0284111	Sterimol/B1: 3.61747	Sterimol/B2: 3.61801	Sterimol/B3: 5.88888
Sterimol/B4: 6.87446	Sterimol/L: 18.4463

Surface and Volume Properties
Accessible surface: 667.352	Positive charged surface: 339.285	Negative charged surface: 310.615	Volume: 380.5
Hydrophobic surface: 568.91	Hydrophilic surface: 98.442

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: 0

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Ions/Tautomers related molecules: no related molecules available.