MMsINC Database Search


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MMsINC code: MMs00518836

Type: Ionized
Formula: C₂₀H₂₃N₂O₃+

SMILES:

Oc1cc2c(n(c(C[NH+](C)C)c2C(OCC)=O)-c2ccccc2)cc1

InChI:

InChI=1/C20H22N2O3/c1-4-25-20(24)19-16-12-15(23)10-11-17(16)22(18(19)13-21(2)3)14-8-6-5-7-9-14/h5-12,23H,4,13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1429 kcal/mol

Physical Properties
Molecular Weight: 339.415 g/mol	logS: -3.73962	SlogP: 2.4237	Reactive groups: 0

Topological Properties
Globularity: 0.125465	Sterimol/B1: 3.63374	Sterimol/B2: 4.12123	Sterimol/B3: 6.07836
Sterimol/B4: 6.79005	Sterimol/L: 14.3328

Surface and Volume Properties
Accessible surface: 583.591	Positive charged surface: 394.215	Negative charged surface: 184.245	Volume: 341.5
Hydrophobic surface: 452.446	Hydrophilic surface: 131.145

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

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Parent related molecule:

MMs00518835
CHEMBLOCK-ZINC01421880