MMsINC Database Search


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MMsINC code: MMs00870091

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C23H22N2O3/c1-4-25-21-8-6-5-7-19(21)20-13-16(9-10-22(20)25)24-23(26)15-11-17(27-2)14-18(12-15)28-3/h5-14H,4H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0434 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -5.81343	SlogP: 5.3503	Reactive groups: 0

Topological Properties
Globularity: 0.0201209	Sterimol/B1: 2.30298	Sterimol/B2: 2.64172	Sterimol/B3: 3.47263
Sterimol/B4: 8.1622	Sterimol/L: 17.7868

Surface and Volume Properties
Accessible surface: 660.219	Positive charged surface: 431.456	Negative charged surface: 216.498	Volume: 368.125
Hydrophobic surface: 582.342	Hydrophilic surface: 77.877

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.