MMsINC Database Search


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MMsINC code: MMs03147965

Type: Neutral
Formula: C₁₉H₂₁N₂+

SMILES:

[n+]1(cc(ccc1\C=C\c1c2c([nH]c1)cccc2)CC)CC

InChI:

InChI=1/C19H20N2/c1-3-15-9-11-17(21(4-2)14-15)12-10-16-13-20-19-8-6-5-7-18(16)19/h5-14H,3-4H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6813 kcal/mol

Physical Properties
Molecular Weight: 277.391 g/mol	logS: -3.68936	SlogP: 4.47447	Reactive groups: 0

Topological Properties
Globularity: 0.0284875	Sterimol/B1: 2.19978	Sterimol/B2: 2.99874	Sterimol/B3: 4.00542
Sterimol/B4: 7.4351	Sterimol/L: 17.1201

Surface and Volume Properties
Accessible surface: 558.098	Positive charged surface: 340.634	Negative charged surface: 212.502	Volume: 300.625
Hydrophobic surface: 442.527	Hydrophilic surface: 115.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.