MMsINC Database Search


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MMsINC code: MMs00060144

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCc1cccnc1

InChI:

InChI=1/C16H18N2O4/c1-20-13-7-12(8-14(21-2)15(13)22-3)16(19)18-10-11-5-4-6-17-9-11/h4-9H,10H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.389 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -2.19191	SlogP: 2.3038	Reactive groups: 0

Topological Properties
Globularity: 0.0521808	Sterimol/B1: 1.969	Sterimol/B2: 3.50242	Sterimol/B3: 3.7124
Sterimol/B4: 8.56312	Sterimol/L: 15.8015

Surface and Volume Properties
Accessible surface: 573.828	Positive charged surface: 454.175	Negative charged surface: 119.652	Volume: 289.75
Hydrophobic surface: 491.464	Hydrophilic surface: 82.364

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.