MMsINC Database Search


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MMsINC code: MMs02313151

Type: Ionized
Formula: C₁₉H₂₅N₂O+

SMILES:

[O-][N+]1(c2c(CCc3c1cccc3)cccc2)CCC[NH+](C)C

InChI:

InChI=1/C19H24N2O/c1-20(2)14-7-15-21(22)18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1782 kcal/mol

Physical Properties
Molecular Weight: 297.422 g/mol	logS: -3.76361	SlogP: 2.45654	Reactive groups: 0

Topological Properties
Globularity: 0.290322	Sterimol/B1: 3.09874	Sterimol/B2: 5.55767	Sterimol/B3: 6.21332
Sterimol/B4: 6.36174	Sterimol/L: 12.211

Surface and Volume Properties
Accessible surface: 550.233	Positive charged surface: 397.034	Negative charged surface: 153.199	Volume: 320.75
Hydrophobic surface: 474.569	Hydrophilic surface: 75.664

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02313150
NCID-ZINC01678359