MMsINC Database Search


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MMsINC code: MMs02225413

Type: Neutral
Formula: C₁₈H₂₅N₂+

SMILES:

[NH+](Cc1ccccc1)(CCN(C)c1ccccc1)CC

InChI:

InChI=1/C18H24N2/c1-3-20(16-17-10-6-4-7-11-17)15-14-19(2)18-12-8-5-9-13-18/h4-13H,3,14-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1331 kcal/mol

Physical Properties
Molecular Weight: 269.412 g/mol	logS: -3.2809	SlogP: 2.4942	Reactive groups: 0

Topological Properties
Globularity: 0.0472923	Sterimol/B1: 2.23167	Sterimol/B2: 3.09956	Sterimol/B3: 3.4814
Sterimol/B4: 7.78954	Sterimol/L: 16.6998

Surface and Volume Properties
Accessible surface: 556.604	Positive charged surface: 379.618	Negative charged surface: 176.986	Volume: 308.125
Hydrophobic surface: 512.029	Hydrophilic surface: 44.575

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

MMs02225414
NCID-ZINC01563639