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MMsINC code: MMs00781298

Type: Ionized
Formula: C₂₀H₂₁N₂O+

SMILES:

O=C(C[NH+]1CCc2c(C1)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H20N2O/c1-14-20(17-8-4-5-9-18(17)21-14)19(23)13-22-11-10-15-6-2-3-7-16(15)12-22/h2-9,21H,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0498 kcal/mol

Physical Properties
Molecular Weight: 305.401 g/mol	logS: -4.11835	SlogP: 2.56659	Reactive groups: 0

Topological Properties
Globularity: 0.0442735	Sterimol/B1: 2.0839	Sterimol/B2: 2.48647	Sterimol/B3: 4.23425
Sterimol/B4: 8.46877	Sterimol/L: 17.2246

Surface and Volume Properties
Accessible surface: 565.026	Positive charged surface: 356.269	Negative charged surface: 203.769	Volume: 317.25
Hydrophobic surface: 502.719	Hydrophilic surface: 62.307

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00781297
CHEMBRIDGE-ZINC04737112