MMsINC Database Search


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MMsINC code: MMs00356365

Type: Ionized
Formula: C₂₀H₂₄N₃O₅+

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)N1CC[NH+](CC1)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C20H23N3O5/c1-27-17-11-16(12-18(13-17)28-2)20(24)22-9-7-21(8-10-22)14-15-5-3-4-6-19(15)23(25)26/h3-6,11-13H,7-10,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.726 kcal/mol

Physical Properties
Molecular Weight: 386.428 g/mol	logS: -4.10625	SlogP: 1.4193	Reactive groups: 0

Topological Properties
Globularity: 0.154763	Sterimol/B1: 2.49257	Sterimol/B2: 3.39012	Sterimol/B3: 7.40581
Sterimol/B4: 7.51278	Sterimol/L: 15.8591

Surface and Volume Properties
Accessible surface: 658.683	Positive charged surface: 458.558	Negative charged surface: 200.124	Volume: 365.25
Hydrophobic surface: 531.148	Hydrophilic surface: 127.535

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00356364
ASINEX-ZINC04614760