MMsINC Database Search


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MMsINC code: MMs00834522

Type: Ionized
Formula: C₂₀H₂₉N₂O+

SMILES:

Oc1c2cc(ccc2nc(C)c1C[NH+](CC)C1CCCCC1)C

InChI:

InChI=1/C20H28N2O/c1-4-22(16-8-6-5-7-9-16)13-18-15(3)21-19-11-10-14(2)12-17(19)20(18)23/h10-12,16H,4-9,13H2,1-3H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0863 kcal/mol

Physical Properties
Molecular Weight: 313.465 g/mol	logS: -4.04419	SlogP: 3.56114	Reactive groups: 0

Topological Properties
Globularity: 0.0894033	Sterimol/B1: 2.13632	Sterimol/B2: 2.35339	Sterimol/B3: 5.90509
Sterimol/B4: 7.26307	Sterimol/L: 17.2316

Surface and Volume Properties
Accessible surface: 589.136	Positive charged surface: 418.893	Negative charged surface: 164.284	Volume: 340.5
Hydrophobic surface: 515.39	Hydrophilic surface: 73.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00834521
CHEMDIV-ZINC00139894