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MMsINC code: MMs01005216

Type: Ionized
Formula: C₂₀H₂₅N₂O₂+

SMILES:

OC(C[NH+](Cc1ccccc1)C)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C20H24N2O2/c1-15(23)22-11-10-17-12-18(8-9-19(17)22)20(24)14-21(2)13-16-6-4-3-5-7-16/h3-9,12,20,24H,10-11,13-14H2,1-2H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7175 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -3.08463	SlogP: 1.70577	Reactive groups: 0

Topological Properties
Globularity: 0.0588233	Sterimol/B1: 3.52485	Sterimol/B2: 3.99866	Sterimol/B3: 4.01676
Sterimol/B4: 5.18915	Sterimol/L: 19.2205

Surface and Volume Properties
Accessible surface: 610.058	Positive charged surface: 424.582	Negative charged surface: 185.476	Volume: 338.5
Hydrophobic surface: 514.104	Hydrophilic surface: 95.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01005215
CHEMDIV-ZINC06737094