MMsINC Database Search


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MMsINC code: MMs00708586

Type: Neutral
Formula: C₁₈H₂₁N₂+

SMILES:

[NH2+](Cc1ccc(cc1)C)CCc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6699 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -3.69418	SlogP: 3.04879	Reactive groups: 0

Topological Properties
Globularity: 0.0277114	Sterimol/B1: 2.36634	Sterimol/B2: 3.92017	Sterimol/B3: 4.34172
Sterimol/B4: 5.13948	Sterimol/L: 18.0476

Surface and Volume Properties
Accessible surface: 561.841	Positive charged surface: 368.592	Negative charged surface: 188.549	Volume: 291.625
Hydrophobic surface: 484.475	Hydrophilic surface: 77.366

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

MMs00708587
CHEMBRIDGE-ZINC02380264