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MMsINC code: MMs00758298

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O=C(N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)C(CC)c1ccccc1

InChI:

InChI=1/C20H23N3O3/c1-2-19(16-6-4-3-5-7-16)20(24)22-14-12-21(13-15-22)17-8-10-18(11-9-17)23(25)26/h3-11,19H,2,12-15H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.671 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.8643	SlogP: 3.4372	Reactive groups: 0

Topological Properties
Globularity: 0.0914137	Sterimol/B1: 2.2051	Sterimol/B2: 2.34805	Sterimol/B3: 5.95503
Sterimol/B4: 7.7692	Sterimol/L: 17.9354

Surface and Volume Properties
Accessible surface: 605.165	Positive charged surface: 350.513	Negative charged surface: 254.652	Volume: 342.25
Hydrophobic surface: 476.132	Hydrophilic surface: 129.033

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.