MMsINC Database Search


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MMsINC code: MMs00328215

Type: Neutral
Formula: C₁₇H₂₆N+

SMILES:

[NH2+](CCc1ccccc1)C1(CCCCC1)CC=C

InChI:

InChI=1/C17H25N/c1-2-12-17(13-7-4-8-14-17)18-15-11-16-9-5-3-6-10-16/h2-3,5-6,9-10,18H,1,4,7-8,11-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8836 kcal/mol

Physical Properties
Molecular Weight: 244.402 g/mol	logS: -3.3252	SlogP: 3.07147	Reactive groups: 0

Topological Properties
Globularity: 0.107169	Sterimol/B1: 2.34369	Sterimol/B2: 3.44522	Sterimol/B3: 3.52021
Sterimol/B4: 8.03965	Sterimol/L: 14.1734

Surface and Volume Properties
Accessible surface: 510.573	Positive charged surface: 355.304	Negative charged surface: 155.269	Volume: 289.5
Hydrophobic surface: 465.339	Hydrophilic surface: 45.234

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

MMs00328216
ASINEX-ZINC04375929