MMsINC Database Search


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MMsINC code: MMs00180275

Type: Tautomer
Formula: C₁₇H₁₇N₃

SMILES:

n1cc(n(C)c1NCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C17H17N3/c1-20-16(15-10-6-3-7-11-15)13-19-17(20)18-12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2421 kcal/mol

Physical Properties
Molecular Weight: 263.344 g/mol	logS: -4.44439	SlogP: 4.3248	Reactive groups: 0

Topological Properties
Globularity: 0.0431943	Sterimol/B1: 2.45212	Sterimol/B2: 3.43798	Sterimol/B3: 3.94963
Sterimol/B4: 5.85601	Sterimol/L: 17.3914

Surface and Volume Properties
Accessible surface: 522.29	Positive charged surface: 336.689	Negative charged surface: 185.601	Volume: 274
Hydrophobic surface: 483.02	Hydrophilic surface: 39.27

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

search links for this molecule:

Parent related molecule:

MMs00180274
ASINEX-ZINC00819073