MMsINC Database Search


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MMsINC code: MMs02684772

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

Oc1c2ncccc2ccc1C(NC(=O)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H18N2O2/c1-14(25)24-21(18-10-4-7-15-6-2-3-9-17(15)18)19-12-11-16-8-5-13-23-20(16)22(19)26/h2-13,21,26H,1H3,(H,24,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.731 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -5.41074	SlogP: 4.4146	Reactive groups: 0

Topological Properties
Globularity: 0.196503	Sterimol/B1: 1.969	Sterimol/B2: 4.17101	Sterimol/B3: 4.24013
Sterimol/B4: 10.2878	Sterimol/L: 14.0898

Surface and Volume Properties
Accessible surface: 574.819	Positive charged surface: 343.885	Negative charged surface: 218.919	Volume: 329.5
Hydrophobic surface: 485.854	Hydrophilic surface: 88.965

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.