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MMsINC code: MMs00371966

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

OC(CNC(CCc1ccccc1)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H22N2O3/c1-14(10-11-15-6-3-2-4-7-15)19-13-18(21)16-8-5-9-17(12-16)20(22)23/h2-9,12,14,18-19,21H,10-11,13H2,1H3/t14-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7548 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -4.07142	SlogP: 3.33457	Reactive groups: 0

Topological Properties
Globularity: 0.0677826	Sterimol/B1: 1.969	Sterimol/B2: 2.84162	Sterimol/B3: 4.77986
Sterimol/B4: 8.64159	Sterimol/L: 17.7986

Surface and Volume Properties
Accessible surface: 597.224	Positive charged surface: 328.77	Negative charged surface: 268.454	Volume: 313.25
Hydrophobic surface: 450.231	Hydrophilic surface: 146.993

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00371967
ASINEX-ZINC04811450