MMsINC Database Search


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MMsINC code: MMs00111548

Type: Ionized
Formula: C₁₇H₂₄N₃O₃+

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1NC(=O)C[NH+](CC)CC)CC

InChI:

InChI=1/C17H23N3O3/c1-4-20(5-2)11-14(21)19-15-12-9-7-8-10-13(12)18-16(15)17(22)23-6-3/h7-10,18H,4-6,11H2,1-3H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9418 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -3.26665	SlogP: 1.2078	Reactive groups: 0

Topological Properties
Globularity: 0.0747686	Sterimol/B1: 1.98672	Sterimol/B2: 3.9873	Sterimol/B3: 6.26193
Sterimol/B4: 8.48737	Sterimol/L: 15.5818

Surface and Volume Properties
Accessible surface: 609.468	Positive charged surface: 422.265	Negative charged surface: 181.987	Volume: 323.125
Hydrophobic surface: 453.233	Hydrophilic surface: 156.235

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00111547
ASINEX-ZINC00294025