MMsINC Database Search


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MMsINC code: MMs01947094

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(C)c1ccc(OC)cc1NC(=O)CC1NC(=O)c2c1cccc2

InChI:

InChI=1/C18H18N2O4/c1-23-11-7-8-16(24-2)15(9-11)19-17(21)10-14-12-5-3-4-6-13(12)18(22)20-14/h3-9,14H,10H2,1-2H3,(H,19,21)(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7193 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.63252	SlogP: 2.6126	Reactive groups: 0

Topological Properties
Globularity: 0.0237379	Sterimol/B1: 2.56841	Sterimol/B2: 2.80676	Sterimol/B3: 3.31355
Sterimol/B4: 9.14375	Sterimol/L: 16.6028

Surface and Volume Properties
Accessible surface: 581.72	Positive charged surface: 401.298	Negative charged surface: 180.422	Volume: 304.375
Hydrophobic surface: 461.154	Hydrophilic surface: 120.566

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.