MMsINC Database Search


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MMsINC code: MMs00996566

Type: Neutral
Formula: C₁₉H₂₃N₂+

SMILES:

[nH+]1c2c(n(Cc3cc(ccc3C)C)c1CCC)cccc2

InChI:

InChI=1/C19H22N2/c1-4-7-19-20-17-8-5-6-9-18(17)21(19)13-16-12-14(2)10-11-15(16)3/h5-6,8-12H,4,7,13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6896 kcal/mol

Physical Properties
Molecular Weight: 279.407 g/mol	logS: -5.09922	SlogP: 4.33941	Reactive groups: 0

Topological Properties
Globularity: 0.131387	Sterimol/B1: 2.16199	Sterimol/B2: 3.30883	Sterimol/B3: 3.60982
Sterimol/B4: 8.4815	Sterimol/L: 14.8021

Surface and Volume Properties
Accessible surface: 529.803	Positive charged surface: 344.806	Negative charged surface: 184.997	Volume: 307
Hydrophobic surface: 468.176	Hydrophilic surface: 61.627

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

MMs00996567
CHEMDIV-ZINC05545678