MMsINC Database Search


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MMsINC code: MMs02193163

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccc(OCC)cc3)c(cc1)C)cccc2

InChI:

InChI=1/C23H20N2O3/c1-3-27-18-12-10-16(11-13-18)22(26)24-20-14-17(9-8-15(20)2)23-25-19-6-4-5-7-21(19)28-23/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)=103.751 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.2086	SlogP: 5.45422	Reactive groups: 0

Topological Properties
Globularity: 0.0111226	Sterimol/B1: 2.49926	Sterimol/B2: 3.43803	Sterimol/B3: 4.23052
Sterimol/B4: 8.03656	Sterimol/L: 21.2205

Surface and Volume Properties
Accessible surface: 673.717	Positive charged surface: 401.945	Negative charged surface: 271.772	Volume: 360.5
Hydrophobic surface: 574.174	Hydrophilic surface: 99.543

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.