MMsINC Database Search


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MMsINC code: MMs00996695

Type: Ionized
Formula: C₂₁H₃₀N₃O₅+

SMILES:

O(C)c1cc(ccc1OC)CC1(C[NH+]2CCCCC2)C(=O)N(C)C(=O)N(C)C1=O

InChI:

InChI=1/C21H29N3O5/c1-22-18(25)21(19(26)23(2)20(22)27,14-24-10-6-5-7-11-24)13-15-8-9-16(28-3)17(12-15)29-4/h8-9,12H,5-7,10-11,13-14H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9275 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -2.50463	SlogP: 0.35187	Reactive groups: 0

Topological Properties
Globularity: 0.142575	Sterimol/B1: 2.16474	Sterimol/B2: 3.45745	Sterimol/B3: 5.37663
Sterimol/B4: 8.27053	Sterimol/L: 17.2284

Surface and Volume Properties
Accessible surface: 632.076	Positive charged surface: 519.519	Negative charged surface: 112.556	Volume: 395.375
Hydrophobic surface: 551.689	Hydrophilic surface: 80.387

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs00996694
CHEMDIV-ZINC05557845