MMsINC Database Search


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MMsINC code: MMs00454268

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(C(=O)N(C)C)C=1c2c(NC(=O)C=1c1ccccc1)cccc2

InChI:

InChI=1/C18H16N2O3/c1-20(2)18(22)23-16-13-10-6-7-11-14(13)19-17(21)15(16)12-8-4-3-5-9-12/h3-11H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1754 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.1101	SlogP: 3.2052	Reactive groups: 0

Topological Properties
Globularity: 0.139763	Sterimol/B1: 2.15344	Sterimol/B2: 2.47235	Sterimol/B3: 4.91564
Sterimol/B4: 9.53574	Sterimol/L: 14.3089

Surface and Volume Properties
Accessible surface: 535.441	Positive charged surface: 356.46	Negative charged surface: 178.981	Volume: 295
Hydrophobic surface: 455.402	Hydrophilic surface: 80.039

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.