MMsINC Database Search


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MMsINC code: MMs00192944

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)Nc1cc(NC(=O)C)ccc1

InChI:

InChI=1/C22H18N2O3/c1-14(25)23-15-7-6-8-16(13-15)24-22(26)21-17-9-2-4-11-19(17)27-20-12-5-3-10-18(20)21/h2-13,21H,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.369 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -5.8172	SlogP: 4.5213	Reactive groups: 0

Topological Properties
Globularity: 0.0779836	Sterimol/B1: 2.97528	Sterimol/B2: 4.87601	Sterimol/B3: 5.74016
Sterimol/B4: 6.11887	Sterimol/L: 17.3159

Surface and Volume Properties
Accessible surface: 618.759	Positive charged surface: 354.858	Negative charged surface: 263.901	Volume: 339.625
Hydrophobic surface: 547.696	Hydrophilic surface: 71.063

Pharmacophoric Properties
Hydrogen bond donors: 2	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.