MMsINC Database Search


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MMsINC code: MMs02304163

Type: Neutral
Formula: C₂₀H₂₆N+

SMILES:

[NH+]1(CCCCC1)C(Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H25N/c1-17-10-12-19(13-11-17)20(21-14-6-3-7-15-21)16-18-8-4-2-5-9-18/h2,4-5,8-13,20H,3,6-7,14-16H2,1H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9617 kcal/mol

Physical Properties
Molecular Weight: 280.435 g/mol	logS: -4.28938	SlogP: 3.44309	Reactive groups: 0

Topological Properties
Globularity: 0.145498	Sterimol/B1: 2.36448	Sterimol/B2: 3.58784	Sterimol/B3: 3.63257
Sterimol/B4: 9.65172	Sterimol/L: 13.8521

Surface and Volume Properties
Accessible surface: 556.585	Positive charged surface: 397.189	Negative charged surface: 159.396	Volume: 318.875
Hydrophobic surface: 544.253	Hydrophilic surface: 12.332

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

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

MMs02304164
NCID-ZINC01668055