MMsINC Database Search


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MMsINC code: MMs00611161

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(Nc1ccncc1)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C22H17N3O/c1-15-6-8-16(9-7-15)21-14-19(18-4-2-3-5-20(18)25-21)22(26)24-17-10-12-23-13-11-17/h2-14H,1H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.802 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -5.55437	SlogP: 4.85752	Reactive groups: 0

Topological Properties
Globularity: 0.0157093	Sterimol/B1: 2.694	Sterimol/B2: 2.91236	Sterimol/B3: 3.58831
Sterimol/B4: 9.94688	Sterimol/L: 16.8173

Surface and Volume Properties
Accessible surface: 598.773	Positive charged surface: 355.513	Negative charged surface: 233.108	Volume: 332.625
Hydrophobic surface: 535.447	Hydrophilic surface: 63.326

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.