MMsINC Database Search


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MMsINC code: MMs01576346

Type: Neutral
Formula: C₂₁H₂₀N₂

SMILES:

N(/Nc1ccc(cc1C)C)=C\c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H20N2/c1-16-8-13-21(17(2)14-16)23-22-15-18-9-11-20(12-10-18)19-6-4-3-5-7-19/h3-15,23H,1-2H3/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.846 kcal/mol

Physical Properties
Molecular Weight: 300.405 g/mol	logS: -6.06768	SlogP: 5.41644	Reactive groups: 0

Topological Properties
Globularity: 0.00283224	Sterimol/B1: 2.39725	Sterimol/B2: 2.51187	Sterimol/B3: 2.51209
Sterimol/B4: 7.02591	Sterimol/L: 19.4725

Surface and Volume Properties
Accessible surface: 596.824	Positive charged surface: 325.285	Negative charged surface: 260.354	Volume: 322.5
Hydrophobic surface: 564.568	Hydrophilic surface: 32.256

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.