MMsINC Database Search


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MMsINC code: MMs00836983

Type: Neutral
Formula: C₁₈H₂₁N₂+

SMILES:

[NH3+]CCc1c2c(n(Cc3ccccc3)c1C)cccc2

InChI:

InChI=1/C18H20N2/c1-14-16(11-12-19)17-9-5-6-10-18(17)20(14)13-15-7-3-2-4-8-15/h2-10H,11-13,19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9515 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -3.35208	SlogP: 3.04879	Reactive groups: 0

Topological Properties
Globularity: 0.202969	Sterimol/B1: 2.42052	Sterimol/B2: 2.87127	Sterimol/B3: 6.05872
Sterimol/B4: 8.27475	Sterimol/L: 12.543

Surface and Volume Properties
Accessible surface: 517.183	Positive charged surface: 348.411	Negative charged surface: 164.497	Volume: 291.625
Hydrophobic surface: 426.869	Hydrophilic surface: 90.314

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00836984
CHEMDIV-ZINC00188171