MMsINC Database Search


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MMsINC code: MMs00234049

Type: Neutral
Formula: C₂₀H₂₈NO+

SMILES:

O1Cc2c(C1)c1c(cc2C[N+](CCC)(CCC)C)cccc1

InChI:

InChI=1/C20H28NO/c1-4-10-21(3,11-5-2)13-17-12-16-8-6-7-9-18(16)20-15-22-14-19(17)20/h6-9,12H,4-5,10-11,13-15H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.979 kcal/mol

Physical Properties
Molecular Weight: 298.45 g/mol	logS: -4.30039	SlogP: 5.4358	Reactive groups: 0

Topological Properties
Globularity: 0.0762174	Sterimol/B1: 2.29519	Sterimol/B2: 2.902	Sterimol/B3: 3.75605
Sterimol/B4: 8.78635	Sterimol/L: 15.3325

Surface and Volume Properties
Accessible surface: 539.012	Positive charged surface: 374.871	Negative charged surface: 154.443	Volume: 322.125
Hydrophobic surface: 432.073	Hydrophilic surface: 106.939

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.