MMsINC Database Search


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MMsINC code: MMs00283585

Type: Ionized
Formula: C₁₇H₂₄N₃O₃+

SMILES:

OC=1c2c(N(C)C(=O)C=1C(=O)NCC[NH+](CC)CC)cccc2

InChI:

InChI=1/C17H23N3O3/c1-4-20(5-2)11-10-18-16(22)14-15(21)12-8-6-7-9-13(12)19(3)17(14)23/h6-9,21H,4-5,10-11H2,1-3H3,(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0698 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -2.49336	SlogP: -0.027	Reactive groups: 0

Topological Properties
Globularity: 0.030733	Sterimol/B1: 2.2471	Sterimol/B2: 3.06473	Sterimol/B3: 3.66722
Sterimol/B4: 7.47152	Sterimol/L: 17.6484

Surface and Volume Properties
Accessible surface: 585.482	Positive charged surface: 431.004	Negative charged surface: 154.477	Volume: 315.875
Hydrophobic surface: 439	Hydrophilic surface: 146.482

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00283584
ASINEX-ZINC03015524