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MMsINC code: MMs01736179

Type: Ionized
Formula: C₁₈H₂₂N₃O₃+

SMILES:

OC(C[NH+]1CCN(CC1)c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H21N3O3/c22-18(15-6-8-17(9-7-15)21(23)24)14-19-10-12-20(13-11-19)16-4-2-1-3-5-16/h1-9,18,22H,10-14H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.611 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -3.69022	SlogP: 1.1288	Reactive groups: 0

Topological Properties
Globularity: 0.0399663	Sterimol/B1: 2.46006	Sterimol/B2: 3.54298	Sterimol/B3: 3.76257
Sterimol/B4: 4.10961	Sterimol/L: 19.9859

Surface and Volume Properties
Accessible surface: 589.615	Positive charged surface: 361.984	Negative charged surface: 227.632	Volume: 322.75
Hydrophobic surface: 444.386	Hydrophilic surface: 145.229

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01736178
IBS-ZINC00446491