MMsINC Database Search


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MMsINC code: MMs01966051

Type: Neutral
Formula: C₂₃H₁₇N₃O₂

SMILES:

o1c-2c(c(-c3cccnc3)c1Nc1ccccc1)C(=O)N(c1c-2cccc1)C

InChI:

InChI=1/C23H17N3O2/c1-26-18-12-6-5-11-17(18)21-20(23(26)27)19(15-8-7-13-24-14-15)22(28-21)25-16-9-3-2-4-10-16/h2-14,25H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.681 kcal/mol

Physical Properties
Molecular Weight: 367.408 g/mol	logS: -6.69703	SlogP: 5.3422	Reactive groups: 0

Topological Properties
Globularity: 0.0478691	Sterimol/B1: 3.29841	Sterimol/B2: 3.50982	Sterimol/B3: 6.55513
Sterimol/B4: 7.37719	Sterimol/L: 14.6461

Surface and Volume Properties
Accessible surface: 610.744	Positive charged surface: 394.838	Negative charged surface: 215.906	Volume: 350.5
Hydrophobic surface: 552.037	Hydrophilic surface: 58.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.