MMsINC Database Search


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MMsINC code: MMs02303771

Type: Neutral
Formula: C₁₉H₂₄N+

SMILES:

[NH+]1(CCCCC1)C(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C19H23N/c1-4-10-17(11-5-1)16-19(18-12-6-2-7-13-18)20-14-8-3-9-15-20/h1-2,4-7,10-13,19H,3,8-9,14-16H2/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8132 kcal/mol

Physical Properties
Molecular Weight: 266.408 g/mol	logS: -3.81546	SlogP: 3.13467	Reactive groups: 0

Topological Properties
Globularity: 0.151793	Sterimol/B1: 2.71806	Sterimol/B2: 3.4202	Sterimol/B3: 3.82394
Sterimol/B4: 7.792	Sterimol/L: 14.4086

Surface and Volume Properties
Accessible surface: 523.673	Positive charged surface: 370.652	Negative charged surface: 153.02	Volume: 302.125
Hydrophobic surface: 511.516	Hydrophilic surface: 12.157

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

MMs02303772
NCID-ZINC01667637