MMsINC Database Search


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MMsINC code: MMs00039744

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

OC1CC2N(C1)C(=O)c1cc(ccc1NC2=O)-c1ccccc1

InChI:

InChI=1/C18H16N2O3/c21-13-9-16-17(22)19-15-7-6-12(11-4-2-1-3-5-11)8-14(15)18(23)20(16)10-13/h1-8,13,16,21H,9-10H2,(H,19,22)/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.817 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.3504	SlogP: 1.8811	Reactive groups: 0

Topological Properties
Globularity: 0.0431923	Sterimol/B1: 3.07043	Sterimol/B2: 3.35361	Sterimol/B3: 3.80554
Sterimol/B4: 6.13677	Sterimol/L: 15.6333

Surface and Volume Properties
Accessible surface: 527.104	Positive charged surface: 299.575	Negative charged surface: 216.458	Volume: 283.5
Hydrophobic surface: 383.82	Hydrophilic surface: 143.284

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