MMsINC Database Search


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MMsINC code: MMs00909058

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)Nc1c(cccc1C)C)c1cc(ccc1)C

InChI:

InChI=1/C23H22N2O2/c1-15-6-4-9-19(14-15)23(27)24-20-12-10-18(11-13-20)22(26)25-21-16(2)7-5-8-17(21)3/h4-14H,1-3H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.376 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -6.11972	SlogP: 5.11646	Reactive groups: 0

Topological Properties
Globularity: 0.0475163	Sterimol/B1: 2.7823	Sterimol/B2: 3.08722	Sterimol/B3: 5.29571
Sterimol/B4: 6.03298	Sterimol/L: 20.5846

Surface and Volume Properties
Accessible surface: 649.549	Positive charged surface: 369.01	Negative charged surface: 280.539	Volume: 360.25
Hydrophobic surface: 589.062	Hydrophilic surface: 60.487

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.