MMsINC Database Search


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MMsINC code: MMs01241384

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

O=C1N(CCCC(=O)Nc2c3c(ccc2)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C22H18N2O3/c25-20(23-19-12-5-8-15-7-1-2-9-16(15)19)13-6-14-24-21(26)17-10-3-4-11-18(17)22(24)27/h1-5,7-12H,6,13-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.197 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -5.89273	SlogP: 3.8547	Reactive groups: 0

Topological Properties
Globularity: 0.0371904	Sterimol/B1: 3.47984	Sterimol/B2: 3.53297	Sterimol/B3: 4.68715
Sterimol/B4: 6.06571	Sterimol/L: 19.9972

Surface and Volume Properties
Accessible surface: 625.027	Positive charged surface: 345.708	Negative charged surface: 268.962	Volume: 340.25
Hydrophobic surface: 517.315	Hydrophilic surface: 107.712

Pharmacophoric Properties
Hydrogen bond donors: 1	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.