MMsINC Database Search


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MMsINC code: MMs02244328

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O=C1Nc2cc(C)c(cc2N=C1CC(=O)c1cc2c(cc1)cccc2)C

InChI:

InChI=1/C22H18N2O2/c1-13-9-18-19(10-14(13)2)24-22(26)20(23-18)12-21(25)17-8-7-15-5-3-4-6-16(15)11-17/h3-11H,12H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.258 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -6.99834	SlogP: 4.75424	Reactive groups: 0

Topological Properties
Globularity: 0.00455294	Sterimol/B1: 2.38158	Sterimol/B2: 2.51229	Sterimol/B3: 4.36598
Sterimol/B4: 6.15087	Sterimol/L: 19.0567

Surface and Volume Properties
Accessible surface: 600.893	Positive charged surface: 343.821	Negative charged surface: 247.223	Volume: 330.5
Hydrophobic surface: 497.818	Hydrophilic surface: 103.075

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.