MMsINC Database Search


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MMsINC code: MMs00406713

Type: Ionized
Formula: C₂₀H₂₃N₂O₃+

SMILES:

o1c2c(cc1C(=O)NCCC[NH+]1CCOCC1)c1c(cc2)cccc1

InChI:

InChI=1/C20H22N2O3/c23-20(21-8-3-9-22-10-12-24-13-11-22)19-14-17-16-5-2-1-4-15(16)6-7-18(17)25-19/h1-2,4-7,14H,3,8-13H2,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6768 kcal/mol

Physical Properties
Molecular Weight: 339.415 g/mol	logS: -5.37389	SlogP: 1.621	Reactive groups: 0

Topological Properties
Globularity: 0.0436804	Sterimol/B1: 3.1711	Sterimol/B2: 3.46803	Sterimol/B3: 4.34506
Sterimol/B4: 5.58668	Sterimol/L: 20.2936

Surface and Volume Properties
Accessible surface: 626.057	Positive charged surface: 438.348	Negative charged surface: 171.508	Volume: 338.625
Hydrophobic surface: 533.284	Hydrophilic surface: 92.773

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:

MMs00406712
ASINEX-ZINC04941313