MMsINC Database Search


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MMsINC code: MMs02303150

Type: Neutral
Formula: C₁₈H₂₂N+

SMILES:

[NH+]1(CCCC(C1c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C18H21N/c1-19-14-8-13-17(15-9-4-2-5-10-15)18(19)16-11-6-3-7-12-16/h2-7,9-12,17-18H,8,13-14H2,1H3/p+1/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2018 kcal/mol

Physical Properties
Molecular Weight: 252.381 g/mol	logS: -3.48825	SlogP: 2.9155	Reactive groups: 0

Topological Properties
Globularity: 0.274846	Sterimol/B1: 3.00204	Sterimol/B2: 4.61618	Sterimol/B3: 5.24682
Sterimol/B4: 5.8812	Sterimol/L: 12.2499

Surface and Volume Properties
Accessible surface: 492.746	Positive charged surface: 355.556	Negative charged surface: 137.19	Volume: 282.5
Hydrophobic surface: 462.413	Hydrophilic surface: 30.333

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs02303151
NCID-ZINC01667033