MMsINC Database Search


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MMsINC code: MMs00122144

Type: Neutral
Formula: C₂₂H₁₇N₃

SMILES:

n1c(cc(nc1Nc1ccccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H17N3/c1-4-10-17(11-5-1)20-16-21(18-12-6-2-7-13-18)25-22(24-20)23-19-14-8-3-9-15-19/h1-16H,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5359 kcal/mol

Physical Properties
Molecular Weight: 323.399 g/mol	logS: -7.30016	SlogP: 5.5542	Reactive groups: 0

Topological Properties
Globularity: 0.0162649	Sterimol/B1: 2.46894	Sterimol/B2: 2.50814	Sterimol/B3: 3.16307
Sterimol/B4: 10.2915	Sterimol/L: 16.4209

Surface and Volume Properties
Accessible surface: 585.902	Positive charged surface: 306.841	Negative charged surface: 268.247	Volume: 327.25
Hydrophobic surface: 532.219	Hydrophilic surface: 53.683

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: 1

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Ions/Tautomers related molecules: no related molecules available.