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MMsINC code: MMs00163146

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

OC(=O)c1cc2c3CCCC4N(CCn(c34)c2cc1)C(=O)C

InChI:

InChI=1/C17H18N2O3/c1-10(20)18-7-8-19-14-6-5-11(17(21)22)9-13(14)12-3-2-4-15(18)16(12)19/h5-6,9,15H,2-4,7-8H2,1H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0565 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -2.47486	SlogP: 2.94087	Reactive groups: 0

Topological Properties
Globularity: 0.0530097	Sterimol/B1: 2.45968	Sterimol/B2: 3.06553	Sterimol/B3: 4.21342
Sterimol/B4: 6.8685	Sterimol/L: 15.453

Surface and Volume Properties
Accessible surface: 504.358	Positive charged surface: 339.793	Negative charged surface: 158.252	Volume: 276.25
Hydrophobic surface: 376.745	Hydrophilic surface: 127.613

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

MMs00163147
ASINEX-ZINC00784578