MMsINC Database Search


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MMsINC code: MMs03002858

Type: Neutral
Formula: C₁₈H₁₈N₂

SMILES:

[nH]1c2c(cccc2)c(\C=N\c2ccc(cc2C)C)c1C

InChI:

InChI=1/C18H18N2/c1-12-8-9-17(13(2)10-12)19-11-16-14(3)20-18-7-5-4-6-15(16)18/h4-11,20H,1-3H3/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5031 kcal/mol

Physical Properties
Molecular Weight: 262.356 g/mol	logS: -4.5473	SlogP: 4.84376	Reactive groups: 0

Topological Properties
Globularity: 0.0468923	Sterimol/B1: 2.87555	Sterimol/B2: 3.5017	Sterimol/B3: 3.74283
Sterimol/B4: 6.08819	Sterimol/L: 16.1818

Surface and Volume Properties
Accessible surface: 523.029	Positive charged surface: 309.299	Negative charged surface: 208.355	Volume: 280.25
Hydrophobic surface: 484.286	Hydrophilic surface: 38.743

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.