MMsINC Database Search


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MMsINC code: MMs02788085

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cc(OC)ccc3)ccc1)cc(cc2)CC

InChI:

InChI=1/C23H20N2O3/c1-3-15-10-11-21-20(12-15)25-23(28-21)17-7-4-8-18(13-17)24-22(26)16-6-5-9-19(14-16)27-2/h4-14H,3H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7503 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.71006	SlogP: 5.31807	Reactive groups: 0

Topological Properties
Globularity: 0.0158401	Sterimol/B1: 2.13428	Sterimol/B2: 3.724	Sterimol/B3: 4.4217
Sterimol/B4: 8.14953	Sterimol/L: 20.5577

Surface and Volume Properties
Accessible surface: 669.986	Positive charged surface: 421.082	Negative charged surface: 248.904	Volume: 359.25
Hydrophobic surface: 562.372	Hydrophilic surface: 107.614

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.