MMsINC Database Search


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MMsINC code: MMs02181736

Type: Neutral
Formula: C₁₇H₁₆N₂

SMILES:

[nH]1nc(C)c(-c2ccc(cc2)-c2ccccc2)c1C

InChI:

InChI=1/C17H16N2/c1-12-17(13(2)19-18-12)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1291 kcal/mol

Physical Properties
Molecular Weight: 248.329 g/mol	logS: -5.30046	SlogP: 4.36054	Reactive groups: 0

Topological Properties
Globularity: 0.0775533	Sterimol/B1: 2.1975	Sterimol/B2: 2.213	Sterimol/B3: 4.24164
Sterimol/B4: 6.89649	Sterimol/L: 15.2717

Surface and Volume Properties
Accessible surface: 491.929	Positive charged surface: 274.087	Negative charged surface: 207.195	Volume: 263.625
Hydrophobic surface: 427.371	Hydrophilic surface: 64.558

Pharmacophoric Properties
Hydrogen bond donors: 2	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.