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MMsINC code: MMs00468555

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

OC(=O)C1N(CCC1)C(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H18N2O3/c19-15(18-9-3-6-14(18)16(20)21)8-7-11-10-17-13-5-2-1-4-12(11)13/h1-2,4-5,10,14,17H,3,6-9H2,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2108 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.20653	SlogP: 2.17607	Reactive groups: 0

Topological Properties
Globularity: 0.0770358	Sterimol/B1: 2.26819	Sterimol/B2: 2.50536	Sterimol/B3: 4.60362
Sterimol/B4: 6.22594	Sterimol/L: 15.337

Surface and Volume Properties
Accessible surface: 532.166	Positive charged surface: 341.751	Negative charged surface: 185.696	Volume: 275.25
Hydrophobic surface: 377.096	Hydrophilic surface: 155.07

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00468556
AURORAFEINCHEMIE-ZINC04090436