MMsINC Database Search


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MMsINC code: MMs01240076

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O(C)c1cc(ccc1OC)Cn1c2c(nc1Cc1ccccc1)cccc2

InChI:

InChI=1/C23H22N2O2/c1-26-21-13-12-18(14-22(21)27-2)16-25-20-11-7-6-10-19(20)24-23(25)15-17-8-4-3-5-9-17/h3-14H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.355 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.202	SlogP: 4.95897	Reactive groups: 0

Topological Properties
Globularity: 0.13917	Sterimol/B1: 2.27224	Sterimol/B2: 2.71333	Sterimol/B3: 5.56183
Sterimol/B4: 10.3418	Sterimol/L: 15.746

Surface and Volume Properties
Accessible surface: 633.579	Positive charged surface: 419.125	Negative charged surface: 214.454	Volume: 359.625
Hydrophobic surface: 588.703	Hydrophilic surface: 44.876

Pharmacophoric Properties
Hydrogen bond donors: 0	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.