MMsINC Database Search


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MMsINC code: MMs00818194

Type: Neutral
Formula: C₂₀H₂₉N₂+

SMILES:

[NH+](Cc1ccc(N(CC)CC)cc1)(CCc1ccccc1)C

InChI:

InChI=1/C20H28N2/c1-4-22(5-2)20-13-11-19(12-14-20)17-21(3)16-15-18-9-7-6-8-10-18/h6-14H,4-5,15-17H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8804 kcal/mol

Physical Properties
Molecular Weight: 297.466 g/mol	logS: -3.64314	SlogP: 3.05657	Reactive groups: 0

Topological Properties
Globularity: 0.0433032	Sterimol/B1: 2.48385	Sterimol/B2: 2.62675	Sterimol/B3: 4.43685
Sterimol/B4: 6.50569	Sterimol/L: 19.1484

Surface and Volume Properties
Accessible surface: 622.802	Positive charged surface: 449.757	Negative charged surface: 173.045	Volume: 344.625
Hydrophobic surface: 538.129	Hydrophilic surface: 84.673

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

MMs00818195
CHEMBRIDGE-ZINC04980872