MMsINC Database Search


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MMsINC code: MMs03065866

Type: Ionized
Formula: C₁₉H₂₃N₂+

SMILES:

[NH3+]CCCCc1c2cc(ccc2[nH]c1-c1ccccc1)C

InChI:

InChI=1/C19H22N2/c1-14-10-11-18-17(13-14)16(9-5-6-12-20)19(21-18)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,21H,5-6,9,12,20H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3477 kcal/mol

Physical Properties
Molecular Weight: 279.407 g/mol	logS: -4.64942	SlogP: 3.70789	Reactive groups: 0

Topological Properties
Globularity: 0.10472	Sterimol/B1: 3.51423	Sterimol/B2: 3.75489	Sterimol/B3: 4.46006
Sterimol/B4: 7.61161	Sterimol/L: 13.6487

Surface and Volume Properties
Accessible surface: 582.834	Positive charged surface: 406.23	Negative charged surface: 171.704	Volume: 307.5
Hydrophobic surface: 478.85	Hydrophilic surface: 103.984

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs03065865
PUBCHEM-ZINC03739583