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MMsINC code: MMs03205561

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O1C(NCC1c1ccc([N+](=O)[O-])cc1)(CC)c1ccccc1

InChI:

InChI=1/C17H18N2O3/c1-2-17(14-6-4-3-5-7-14)18-12-16(22-17)13-8-10-15(11-9-13)19(20)21/h3-11,16,18H,2,12H2,1H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1694 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.55993	SlogP: 3.9257	Reactive groups: 0

Topological Properties
Globularity: 0.0838445	Sterimol/B1: 2.29941	Sterimol/B2: 3.04035	Sterimol/B3: 4.00959
Sterimol/B4: 7.21761	Sterimol/L: 15.2103

Surface and Volume Properties
Accessible surface: 523.237	Positive charged surface: 286.047	Negative charged surface: 237.19	Volume: 286.75
Hydrophobic surface: 407.602	Hydrophilic surface: 115.635

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.