MMsINC Database Search


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MMsINC code: MMs02613798

Type: Neutral
Formula: C₁₇H₁₇N₃

SMILES:

n1ccc(cc1)-c1cn(nc1)-c1ccc(cc1)C(C)C

InChI:

InChI=1/C17H17N3/c1-13(2)14-3-5-17(6-4-14)20-12-16(11-19-20)15-7-9-18-10-8-15/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6474 kcal/mol

Physical Properties
Molecular Weight: 263.344 g/mol	logS: -4.21139	SlogP: 4.0577	Reactive groups: 0

Topological Properties
Globularity: 0.0269978	Sterimol/B1: 2.37387	Sterimol/B2: 3.93797	Sterimol/B3: 4.87407
Sterimol/B4: 4.99416	Sterimol/L: 16.8565

Surface and Volume Properties
Accessible surface: 519.09	Positive charged surface: 334.898	Negative charged surface: 184.191	Volume: 276.25
Hydrophobic surface: 434.472	Hydrophilic surface: 84.618

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.