MMsINC Database Search


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MMsINC code: MMs02879226

Type: Neutral
Formula: C₁₈H₂₂N₂

SMILES:

N(=C\c1ccc(N(C)C)cc1)/c1c(cc(cc1C)C)C

InChI:

InChI=1/C18H22N2/c1-13-10-14(2)18(15(3)11-13)19-12-16-6-8-17(9-7-16)20(4)5/h6-12H,1-5H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3678 kcal/mol

Physical Properties
Molecular Weight: 266.388 g/mol	logS: -4.03189	SlogP: 4.42846	Reactive groups: 0

Topological Properties
Globularity: 0.0665105	Sterimol/B1: 3.79209	Sterimol/B2: 3.81908	Sterimol/B3: 4.75811
Sterimol/B4: 4.75829	Sterimol/L: 17.2438

Surface and Volume Properties
Accessible surface: 553.671	Positive charged surface: 391.262	Negative charged surface: 162.41	Volume: 297.5
Hydrophobic surface: 550.055	Hydrophilic surface: 3.6160000000001

Pharmacophoric Properties
Hydrogen bond donors: 0	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.