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MMsINC code: MMs00931872

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O=C1N2C(CCCC2)C(c2c1n(c1c2cccc1)C)C(O)=O

InChI:

InChI=1/C17H18N2O3/c1-18-11-7-3-2-6-10(11)13-14(17(21)22)12-8-4-5-9-19(12)16(20)15(13)18/h2-3,6-7,12,14H,4-5,8-9H2,1H3,(H,21,22)/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2889 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -2.57027	SlogP: 2.714	Reactive groups: 0

Topological Properties
Globularity: 0.0580404	Sterimol/B1: 1.98649	Sterimol/B2: 3.02864	Sterimol/B3: 3.4801
Sterimol/B4: 8.455	Sterimol/L: 14.0216

Surface and Volume Properties
Accessible surface: 484.133	Positive charged surface: 332.728	Negative charged surface: 148.3	Volume: 279.625
Hydrophobic surface: 384.56	Hydrophilic surface: 99.573

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00931873
CHEMDIV-ZINC04192737