MMsINC Database Search


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MMsINC code: MMs00111550

Type: Ionized
Formula: C₁₉H₂₆N₃O₃+

SMILES:

O(C(=O)c1[nH]c2c(cc(cc2)C)c1NC(=O)C[NH+]1CCCCC1)CC

InChI:

InChI=1/C19H25N3O3/c1-3-25-19(24)18-17(14-11-13(2)7-8-15(14)20-18)21-16(23)12-22-9-5-4-6-10-22/h7-8,11,20H,3-6,9-10,12H2,1-2H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3792 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.8403	SlogP: 1.66032	Reactive groups: 0

Topological Properties
Globularity: 0.0427675	Sterimol/B1: 2.52298	Sterimol/B2: 3.58733	Sterimol/B3: 3.73926
Sterimol/B4: 11.1377	Sterimol/L: 16.7975

Surface and Volume Properties
Accessible surface: 642.419	Positive charged surface: 470.395	Negative charged surface: 166.533	Volume: 343.875
Hydrophobic surface: 519.821	Hydrophilic surface: 122.598

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:

MMs00111549
ASINEX-ZINC00294027