MMsINC Database Search


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MMsINC code: MMs00658904

Type: Ionized
Formula: C₂₁H₂₃N₂O₃+

SMILES:

O1CC[NH+](CC1)C(C(O)C(=O)c1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C21H22N2O3/c24-20(17-14-22-18-9-5-4-8-16(17)18)21(25)19(15-6-2-1-3-7-15)23-10-12-26-13-11-23/h1-9,14,19,21-22,25H,10-13H2/p+1/t19-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.428 kcal/mol

Physical Properties
Molecular Weight: 351.426 g/mol	logS: -3.71003	SlogP: 1.4634	Reactive groups: 0

Topological Properties
Globularity: 0.191236	Sterimol/B1: 4.12714	Sterimol/B2: 4.20893	Sterimol/B3: 4.3449
Sterimol/B4: 5.82258	Sterimol/L: 16.4748

Surface and Volume Properties
Accessible surface: 577.606	Positive charged surface: 370.387	Negative charged surface: 204.068	Volume: 348.625
Hydrophobic surface: 456.874	Hydrophilic surface: 120.732

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00658903
CHEMBRIDGE-ZINC01074890