MMsINC Database Search


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MMsINC code: MMs00493159

Type: Neutral
Formula: C₁₇H₁₆N₂

SMILES:

[nH]1cc(c2c1cccc2)\C=N\c1cc(ccc1C)C

InChI:

InChI=1/C17H16N2/c1-12-7-8-13(2)17(9-12)19-11-14-10-18-16-6-4-3-5-15(14)16/h3-11,18H,1-2H3/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3946 kcal/mol

Physical Properties
Molecular Weight: 248.329 g/mol	logS: -4.23391	SlogP: 4.53534	Reactive groups: 0

Topological Properties
Globularity: 0.0655797	Sterimol/B1: 2.22801	Sterimol/B2: 2.75292	Sterimol/B3: 4.21283
Sterimol/B4: 6.50804	Sterimol/L: 14.5879

Surface and Volume Properties
Accessible surface: 504.368	Positive charged surface: 291.482	Negative charged surface: 207.738	Volume: 262.375
Hydrophobic surface: 444.204	Hydrophilic surface: 60.164

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.