MMsINC Database Search


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MMsINC code: MMs02213898

Type: Neutral
Formula: C₁₈H₂₃N₂+

SMILES:

[NH+]1(CCN(CC1)c1ccccc1)CCc1ccccc1

InChI:

InChI=1/C18H22N2/c1-3-7-17(8-4-1)11-12-19-13-15-20(16-14-19)18-9-5-2-6-10-18/h1-10H,11-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0156 kcal/mol

Physical Properties
Molecular Weight: 267.396 g/mol	logS: -3.164	SlogP: 1.63417	Reactive groups: 0

Topological Properties
Globularity: 0.0436656	Sterimol/B1: 2.41179	Sterimol/B2: 3.85602	Sterimol/B3: 4.22297
Sterimol/B4: 4.43297	Sterimol/L: 18.2357

Surface and Volume Properties
Accessible surface: 546.267	Positive charged surface: 378.818	Negative charged surface: 167.448	Volume: 297.625
Hydrophobic surface: 513.971	Hydrophilic surface: 32.296

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

MMs02213899
NCID-ZINC00279277