MMsINC Database Search


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MMsINC code: MMs02705438

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O=C(Nc1ccc(N(CC)CC)cc1C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H21N3O3/c1-4-20(5-2)16-10-11-17(13(3)12-16)19-18(22)14-6-8-15(9-7-14)21(23)24/h6-12H,4-5H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.835 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -4.8874	SlogP: 4.00172	Reactive groups: 0

Topological Properties
Globularity: 0.0404061	Sterimol/B1: 2.07396	Sterimol/B2: 2.46795	Sterimol/B3: 4.85266
Sterimol/B4: 6.86416	Sterimol/L: 17.844

Surface and Volume Properties
Accessible surface: 584.185	Positive charged surface: 329.472	Negative charged surface: 254.713	Volume: 321.25
Hydrophobic surface: 412.355	Hydrophilic surface: 171.83

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