MMsINC Database Search


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MMsINC code: MMs00179343

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2cc(C)c(cc2nc1-c1cc(NC(=O)c2cc(ccc2)C)ccc1O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.962 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.73035	SlogP: 5.37796	Reactive groups: 0

Topological Properties
Globularity: 0.0152384	Sterimol/B1: 2.03945	Sterimol/B2: 2.47956	Sterimol/B3: 3.76663
Sterimol/B4: 10.275	Sterimol/L: 18.7907

Surface and Volume Properties
Accessible surface: 669.32	Positive charged surface: 399.318	Negative charged surface: 270.002	Volume: 360.25
Hydrophobic surface: 555.631	Hydrophilic surface: 113.689

Pharmacophoric Properties
Hydrogen bond donors: 2	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.