MMsINC Database Search


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MMsINC code: MMs03442492

Type: Neutral
Formula: C₂₃H₂₂N₂O₃

SMILES:

O1c2cc(ccc2OC1)-c1nc2c(cccc2)c(c1)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C23H22N2O3/c1-15-8-10-25(11-9-15)23(26)18-13-20(24-19-5-3-2-4-17(18)19)16-6-7-21-22(12-16)28-14-27-21/h2-7,12-13,15H,8-11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6128 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -5.63321	SlogP: 4.5026	Reactive groups: 0

Topological Properties
Globularity: 0.0827832	Sterimol/B1: 2.27075	Sterimol/B2: 2.73005	Sterimol/B3: 5.714
Sterimol/B4: 9.66512	Sterimol/L: 17.217

Surface and Volume Properties
Accessible surface: 632.337	Positive charged surface: 410.356	Negative charged surface: 212.143	Volume: 357.375
Hydrophobic surface: 509.695	Hydrophilic surface: 122.642

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.