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MMsINC code: MMs01729091

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

OC(=O)C(NC(=O)Cc1c2c([nH]c1)cccc2)C(CC)C

InChI:

InChI=1/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)/t10-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4329 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -3.12419	SlogP: 2.32587	Reactive groups: 0

Topological Properties
Globularity: 0.0747752	Sterimol/B1: 3.30858	Sterimol/B2: 3.51693	Sterimol/B3: 3.80319
Sterimol/B4: 6.14153	Sterimol/L: 15.7932

Surface and Volume Properties
Accessible surface: 541.865	Positive charged surface: 341.466	Negative charged surface: 196.113	Volume: 282.875
Hydrophobic surface: 354.969	Hydrophilic surface: 186.896

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01729092
IBS-ZINC00056770