MMsINC Database Search


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MMsINC code: MMs02302116

Type: Neutral
Formula: C₁₆H₁₈N₂

SMILES:

Nc1ccc(cc1)/C(=C(/C)\c1ccc(N)cc1)/C

InChI:

InChI=1/C16H18N2/c1-11(13-3-7-15(17)8-4-13)12(2)14-5-9-16(18)10-6-14/h3-10H,17-18H2,1-2H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5508 kcal/mol

Physical Properties
Molecular Weight: 238.334 g/mol	logS: -4.36162	SlogP: 3.8016	Reactive groups: 0

Topological Properties
Globularity: 0.0947542	Sterimol/B1: 2.16775	Sterimol/B2: 3.43228	Sterimol/B3: 3.4337
Sterimol/B4: 6.01493	Sterimol/L: 15.8953

Surface and Volume Properties
Accessible surface: 492.671	Positive charged surface: 321.401	Negative charged surface: 171.27	Volume: 257.375
Hydrophobic surface: 370.076	Hydrophilic surface: 122.595

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.