MMsINC Database Search


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MMsINC code: MMs00876413

Type: Neutral
Formula: C₁₉H₂₁N₂+

SMILES:

[NH+]1(CCc2[nH]c3c(c2C1)cccc3C)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2666 kcal/mol

Physical Properties
Molecular Weight: 277.391 g/mol	logS: -3.787	SlogP: 3.15029	Reactive groups: 0

Topological Properties
Globularity: 0.0653448	Sterimol/B1: 2.55836	Sterimol/B2: 3.86351	Sterimol/B3: 3.98351
Sterimol/B4: 6.11564	Sterimol/L: 16.4303

Surface and Volume Properties
Accessible surface: 541.323	Positive charged surface: 358.219	Negative charged surface: 177.729	Volume: 296.625
Hydrophobic surface: 503.238	Hydrophilic surface: 38.085

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

MMs00876414
CHEMDIV-ZINC02457677