MMsINC Database Search


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MMsINC code: MMs02852866

Type: Ionized
Formula: C₁₆H₂₃N₂+

SMILES:

[NH+](Cc1cc2c3CCCCc3n(c2cc1)C)(C)C

InChI:

InChI=1/C16H22N2/c1-17(2)11-12-8-9-16-14(10-12)13-6-4-5-7-15(13)18(16)3/h8-10H,4-7,11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3312 kcal/mol

Physical Properties
Molecular Weight: 243.374 g/mol	logS: -2.50466	SlogP: 2.32714	Reactive groups: 0

Topological Properties
Globularity: 0.0592781	Sterimol/B1: 2.05737	Sterimol/B2: 3.27401	Sterimol/B3: 3.54081
Sterimol/B4: 7.64858	Sterimol/L: 14.7265

Surface and Volume Properties
Accessible surface: 501.703	Positive charged surface: 429.082	Negative charged surface: 67.9051	Volume: 272.125
Hydrophobic surface: 438.416	Hydrophilic surface: 63.287

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

search links for this molecule:

Parent related molecule:

MMs02852865
PUBCHEM-ZINC02016996