MMsINC Database Search


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MMsINC code: MMs01735694

Type: Neutral
Formula: C₁₉H₁₉N₂+

SMILES:

[n+]1(c2n(cc1-c1ccc(cc1)C)CCC2)-c1ccccc1

InChI:

InChI=1/C19H19N2/c1-15-9-11-16(12-10-15)18-14-20-13-5-8-19(20)21(18)17-6-3-2-4-7-17/h2-4,6-7,9-12,14H,5,8,13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.114 kcal/mol

Physical Properties
Molecular Weight: 275.375 g/mol	logS: -4.66315	SlogP: 3.95279	Reactive groups: 0

Topological Properties
Globularity: 0.0746182	Sterimol/B1: 3.04653	Sterimol/B2: 3.75893	Sterimol/B3: 3.89326
Sterimol/B4: 7.41418	Sterimol/L: 14.5004

Surface and Volume Properties
Accessible surface: 529.214	Positive charged surface: 365.672	Negative charged surface: 163.542	Volume: 288.75
Hydrophobic surface: 493.724	Hydrophilic surface: 35.49

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.