MMsINC Database Search


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MMsINC code: MMs00841779

Type: Neutral
Formula: C₁₆H₂₃N₂+

SMILES:

[NH2+](Cc1c2c(n(c1)C)cccc2)C1CCCCC1

InChI:

InChI=1/C16H22N2/c1-18-12-13(15-9-5-6-10-16(15)18)11-17-14-7-3-2-4-8-14/h5-6,9-10,12,14,17H,2-4,7-8,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1226 kcal/mol

Physical Properties
Molecular Weight: 243.374 g/mol	logS: -2.75604	SlogP: 3.2	Reactive groups: 0

Topological Properties
Globularity: 0.0658668	Sterimol/B1: 2.46796	Sterimol/B2: 2.82835	Sterimol/B3: 3.79066
Sterimol/B4: 7.64999	Sterimol/L: 14.8396

Surface and Volume Properties
Accessible surface: 506.81	Positive charged surface: 384.347	Negative charged surface: 118.216	Volume: 271.375
Hydrophobic surface: 472.463	Hydrophilic surface: 34.347

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

MMs00841780
CHEMDIV-ZINC00215765