MMsINC Database Search


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MMsINC code: MMs00794009

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

Oc1ccc(NC(=O)c2ccc(NC(=O)CC(C)C)cc2)cc1

InChI:

InChI=1/C18H20N2O3/c1-12(2)11-17(22)19-14-5-3-13(4-6-14)18(23)20-15-7-9-16(21)10-8-15/h3-10,12,21H,11H2,1-2H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3336 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -4.43458	SlogP: 3.6291	Reactive groups: 0

Topological Properties
Globularity: 0.0198363	Sterimol/B1: 2.53223	Sterimol/B2: 3.42126	Sterimol/B3: 3.9714
Sterimol/B4: 5.46135	Sterimol/L: 19.8847

Surface and Volume Properties
Accessible surface: 588.587	Positive charged surface: 368.104	Negative charged surface: 220.483	Volume: 305.75
Hydrophobic surface: 424.841	Hydrophilic surface: 163.746

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