MMsINC Database Search


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MMsINC code: MMs02356161

Type: Ionized
Formula: C₁₉H₂₆NO₂+

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CCC[NH+](CC)CC

InChI:

InChI=1/C19H25NO2/c1-3-20(4-2)13-8-14-22-19(21)15-17-11-7-10-16-9-5-6-12-18(16)17/h5-7,9-12H,3-4,8,13-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5151 kcal/mol

Physical Properties
Molecular Weight: 300.422 g/mol	logS: -4.43565	SlogP: 2.24027	Reactive groups: 1

Topological Properties
Globularity: 0.0433476	Sterimol/B1: 2.32374	Sterimol/B2: 3.46986	Sterimol/B3: 4.98064
Sterimol/B4: 6.5564	Sterimol/L: 17.8922

Surface and Volume Properties
Accessible surface: 620.549	Positive charged surface: 422.096	Negative charged surface: 188.884	Volume: 330.5
Hydrophobic surface: 530.512	Hydrophilic surface: 90.037

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:

MMs02356160
NCID-ZINC01733777