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MMsINC code: MMs01642453

Type: Tautomer
Formula: C₁₈H₂₀N₄O₃

SMILES:

O=C(N)c1cc([N+](=O)[O-])c(N2CCN(CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C18H20N4O3/c19-18(23)15-6-7-16(17(12-15)22(24)25)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H2,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.179 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -4.16927	SlogP: 2.2823	Reactive groups: 0

Topological Properties
Globularity: 0.0906182	Sterimol/B1: 2.51761	Sterimol/B2: 3.21249	Sterimol/B3: 5.2391
Sterimol/B4: 6.82725	Sterimol/L: 16.8377

Surface and Volume Properties
Accessible surface: 575.621	Positive charged surface: 348.725	Negative charged surface: 226.896	Volume: 318.75
Hydrophobic surface: 389.417	Hydrophilic surface: 186.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs01642452
ENAMINE-ZINC05848564