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MMsINC code: MMs01676897

Type: Neutral
Formula: C₂₁H₂₀N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH+]cn(c12)CC(=O)Nc1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C21H19N5O3/c1-24-19-18(20(28)25(2)21(24)29)26(13-22-19)12-17(27)23-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2177 kcal/mol

Physical Properties
Molecular Weight: 390.423 g/mol	logS: -5.08675	SlogP: 2.5161	Reactive groups: 0

Topological Properties
Globularity: 0.0723225	Sterimol/B1: 2.44054	Sterimol/B2: 4.00682	Sterimol/B3: 5.75274
Sterimol/B4: 6.29836	Sterimol/L: 18.5867

Surface and Volume Properties
Accessible surface: 647.554	Positive charged surface: 443.648	Negative charged surface: 199.317	Volume: 369.5
Hydrophobic surface: 491.983	Hydrophilic surface: 155.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01676898
ENAMINE-ZINC06581291