MMsINC Database Search


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MMsINC code: MMs00585559

Type: Neutral
Formula: C₁₇H₁₆N₂

SMILES:

[nH]1cc(c2c1cccc2)\C=N\c1cc(cc(c1)C)C

InChI:

InChI=1/C17H16N2/c1-12-7-13(2)9-15(8-12)18-10-14-11-19-17-6-4-3-5-16(14)17/h3-11,19H,1-2H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9856 kcal/mol

Physical Properties
Molecular Weight: 248.329 g/mol	logS: -4.54736	SlogP: 4.53534	Reactive groups: 0

Topological Properties
Globularity: 0.0461094	Sterimol/B1: 2.39938	Sterimol/B2: 2.55928	Sterimol/B3: 4.30689
Sterimol/B4: 7.04335	Sterimol/L: 14.6013

Surface and Volume Properties
Accessible surface: 514.815	Positive charged surface: 301.246	Negative charged surface: 207.36	Volume: 263.25
Hydrophobic surface: 449.852	Hydrophilic surface: 64.963

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

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Ions/Tautomers related molecules: no related molecules available.