MMsINC Database Search


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MMsINC code: MMs00603194

Type: Neutral
Formula: C₁₇H₁₆N₂

SMILES:

[nH]1cc(c2c1cccc2)\C=N\c1cc(C)c(cc1)C

InChI:

InChI=1/C17H16N2/c1-12-7-8-15(9-13(12)2)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)=59.582 kcal/mol

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

Topological Properties
Globularity: 0.03232	Sterimol/B1: 2.56418	Sterimol/B2: 3.74189	Sterimol/B3: 4.24728
Sterimol/B4: 5.0657	Sterimol/L: 15.4736

Surface and Volume Properties
Accessible surface: 507.822	Positive charged surface: 289.239	Negative charged surface: 212.827	Volume: 263.125
Hydrophobic surface: 442.892	Hydrophilic surface: 64.93

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.