MMsINC Database Search


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MMsINC code: MMs00275662

Type: Ionized
Formula: C₂₂H₂₀NO₃+

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(O)c2C[NH+](Cc1ccccc1)C

InChI:

InChI=1/C22H19NO3/c1-23(13-15-7-3-2-4-8-15)14-19-20(24)12-11-17-16-9-5-6-10-18(16)22(25)26-21(17)19/h2-12,24H,13-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9563 kcal/mol

Physical Properties
Molecular Weight: 346.406 g/mol	logS: -5.94457	SlogP: 3.3395	Reactive groups: 0

Topological Properties
Globularity: 0.0328979	Sterimol/B1: 1.969	Sterimol/B2: 4.11272	Sterimol/B3: 4.75885
Sterimol/B4: 5.94258	Sterimol/L: 18.7131

Surface and Volume Properties
Accessible surface: 597.88	Positive charged surface: 363.54	Negative charged surface: 223.596	Volume: 341.875
Hydrophobic surface: 490.71	Hydrophilic surface: 107.17

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:

MMs00275661
ASINEX-ZINC02598879