MMsINC Database Search


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MMsINC code: MMs03589870

Type: Neutral
Formula: C₁₉H₂₃N₆O₄+

SMILES:

O1CCN(CC1)c1ccccc1NC(=O)C[n+]1c2c([nH]c1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C19H22N6O4/c1-22-17-16(18(27)23(2)19(22)28)25(12-20-17)11-15(26)21-13-5-3-4-6-14(13)24-7-9-29-10-8-24/h3-6,12H,7-11H2,1-2H3,(H,21,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.626 kcal/mol

Physical Properties
Molecular Weight: 399.431 g/mol	logS: -2.87926	SlogP: 0.6857	Reactive groups: 0

Topological Properties
Globularity: 0.125856	Sterimol/B1: 4.41586	Sterimol/B2: 4.48457	Sterimol/B3: 4.77112
Sterimol/B4: 5.91054	Sterimol/L: 16.7111

Surface and Volume Properties
Accessible surface: 648.242	Positive charged surface: 523.934	Negative charged surface: 124.308	Volume: 361.75
Hydrophobic surface: 476.636	Hydrophilic surface: 171.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules: no related molecules available.