MMsINC Database Search


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MMsINC code: MMs00245786

Type: Neutral
Formula: C₂₁H₂₀N₄O₄

SMILES:

O=C1NC(=Nc2c1cccc2)CN(C(=O)c1ccc([N+](=O)[O-])cc1)C1CCCC1

InChI:

InChI=1/C21H20N4O4/c26-20-17-7-3-4-8-18(17)22-19(23-20)13-24(15-5-1-2-6-15)21(27)14-9-11-16(12-10-14)25(28)29/h3-4,7-12,15H,1-2,5-6,13H2,(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.991 kcal/mol

Physical Properties
Molecular Weight: 392.415 g/mol	logS: -5.77208	SlogP: 3.4532	Reactive groups: 0

Topological Properties
Globularity: 0.185633	Sterimol/B1: 3.02193	Sterimol/B2: 3.52912	Sterimol/B3: 5.25363
Sterimol/B4: 9.72348	Sterimol/L: 15.0053

Surface and Volume Properties
Accessible surface: 606.561	Positive charged surface: 332.484	Negative charged surface: 274.077	Volume: 357
Hydrophobic surface: 440.068	Hydrophilic surface: 166.493

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.