MMsINC Database Search


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MMsINC code: MMs02360810

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(Cc1ccccc1)c1cc(ccc1)CC1=CNC(=O)NC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0607 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.07029	SlogP: 2.79777	Reactive groups: 0

Topological Properties
Globularity: 0.0735931	Sterimol/B1: 3.34275	Sterimol/B2: 3.53545	Sterimol/B3: 3.73051
Sterimol/B4: 6.5177	Sterimol/L: 16.1273

Surface and Volume Properties
Accessible surface: 559.918	Positive charged surface: 318.238	Negative charged surface: 241.68	Volume: 292
Hydrophobic surface: 405.117	Hydrophilic surface: 154.801

Pharmacophoric Properties
Hydrogen bond donors: 2	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.