MMsINC Database Search


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MMsINC code: MMs03215320

Type: Neutral
Formula: C₁₈H₂₂N₃+

SMILES:

[n+]1(c2cc(N(C)C)ccc2cc2c1cc(N(C)C)cc2)C

InChI:

InChI=1/C18H22N3/c1-19(2)15-8-6-13-10-14-7-9-16(20(3)4)12-18(14)21(5)17(13)11-15/h6-12H,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.557 kcal/mol

Physical Properties
Molecular Weight: 280.395 g/mol	logS: -3.54454	SlogP: 3.3087	Reactive groups: 0

Topological Properties
Globularity: 0.011658	Sterimol/B1: 2.0245	Sterimol/B2: 2.50912	Sterimol/B3: 2.54118
Sterimol/B4: 6.86656	Sterimol/L: 16.4602

Surface and Volume Properties
Accessible surface: 527.918	Positive charged surface: 427.595	Negative charged surface: 89.1385	Volume: 298.5
Hydrophobic surface: 495.537	Hydrophilic surface: 32.381

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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.