MMsINC Database Search


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MMsINC code: MMs00858269

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1cc(ccc1)C)cc(NC(=O)c1ccc(OCC)cc1)cc2

InChI:

InChI=1/C23H20N2O3/c1-3-27-19-10-7-16(8-11-19)22(26)24-18-9-12-21-20(14-18)25-23(28-21)17-6-4-5-15(2)13-17/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)=99.8975 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.52205	SlogP: 5.45422	Reactive groups: 0

Topological Properties
Globularity: 0.00937812	Sterimol/B1: 2.47127	Sterimol/B2: 3.60774	Sterimol/B3: 4.58739
Sterimol/B4: 5.44182	Sterimol/L: 23.3939

Surface and Volume Properties
Accessible surface: 678.346	Positive charged surface: 411.459	Negative charged surface: 266.887	Volume: 362.75
Hydrophobic surface: 570.155	Hydrophilic surface: 108.191

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.