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MMsINC code: MMs01528348

Type: Neutral
Formula: C₂₁H₂₁N₆O₃+

SMILES:

O=C1N(CC(=O)NN)C(=O)N(c2[nH+]cn(c12)Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H20N6O3/c22-24-17(28)13-27-20(29)18-19(23-14-25(18)11-15-7-3-1-4-8-15)26(21(27)30)12-16-9-5-2-6-10-16/h1-10,14H,11-13,22H2,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5869 kcal/mol

Physical Properties
Molecular Weight: 405.438 g/mol	logS: -4.45823	SlogP: 1.4556	Reactive groups: 0

Topological Properties
Globularity: 0.119614	Sterimol/B1: 2.72025	Sterimol/B2: 3.54845	Sterimol/B3: 4.87434
Sterimol/B4: 10.7408	Sterimol/L: 15.8928

Surface and Volume Properties
Accessible surface: 665.014	Positive charged surface: 423.074	Negative charged surface: 241.94	Volume: 380.125
Hydrophobic surface: 430.469	Hydrophilic surface: 234.545

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01528349
ENAMINE-ZINC03887038