MMsINC Database Search


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MMsINC code: MMs02612292

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

OC(c1cnc(nc1-c1ccccc1)-c1cccnc1)c1ccccc1

InChI:

InChI=1/C22H17N3O/c26-21(17-10-5-2-6-11-17)19-15-24-22(18-12-7-13-23-14-18)25-20(19)16-8-3-1-4-9-16/h1-15,21,26H/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.55 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -5.64936	SlogP: 4.3828	Reactive groups: 0

Topological Properties
Globularity: 0.145987	Sterimol/B1: 2.27779	Sterimol/B2: 4.12306	Sterimol/B3: 4.40246
Sterimol/B4: 9.28759	Sterimol/L: 14.8807

Surface and Volume Properties
Accessible surface: 571.357	Positive charged surface: 348.641	Negative charged surface: 216.186	Volume: 334.25
Hydrophobic surface: 496.002	Hydrophilic surface: 75.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.