MMsINC Database Search


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MMsINC code: MMs00078406

Type: Ionized
Formula: C₁₈H₂₄N₃O₃+

SMILES:

O=C1N(C(=O)CC1[NH+]1CCC(CC1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H23N3O3/c1-12-7-9-20(10-8-12)16-11-17(23)21(18(16)24)15-5-3-14(4-6-15)19-13(2)22/h3-6,12,16H,7-11H2,1-2H3,(H,19,22)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6773 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -3.25137	SlogP: 0.5917	Reactive groups: 0

Topological Properties
Globularity: 0.0495997	Sterimol/B1: 2.49452	Sterimol/B2: 3.03123	Sterimol/B3: 4.70243
Sterimol/B4: 6.9941	Sterimol/L: 18.6438

Surface and Volume Properties
Accessible surface: 585.417	Positive charged surface: 398.644	Negative charged surface: 186.772	Volume: 324.875
Hydrophobic surface: 437.581	Hydrophilic surface: 147.836

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

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:

MMs00078405
ASINEX-ZINC00121690