MMsINC Database Search


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MMsINC code: MMs01733509

Type: Neutral
Formula: C₁₉H₂₁N₂+

SMILES:

[NH+]1(CCc2c([nH]c3c2cccc3)C1)Cc1cc(ccc1)C

InChI:

InChI=1/C19H20N2/c1-14-5-4-6-15(11-14)12-21-10-9-17-16-7-2-3-8-18(16)20-19(17)13-21/h2-8,11,20H,9-10,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.641 kcal/mol

Physical Properties
Molecular Weight: 277.391 g/mol	logS: -4.10045	SlogP: 3.15029	Reactive groups: 0

Topological Properties
Globularity: 0.0794267	Sterimol/B1: 2.58247	Sterimol/B2: 2.91103	Sterimol/B3: 5.32177
Sterimol/B4: 6.77104	Sterimol/L: 16.1246

Surface and Volume Properties
Accessible surface: 534.772	Positive charged surface: 363.237	Negative charged surface: 165.904	Volume: 296.5
Hydrophobic surface: 488.432	Hydrophilic surface: 46.34

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

MMs01733510
IBS-ZINC00241312