MMsINC Database Search


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MMsINC code: MMs00165847

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C1CC(=O)N(C1)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H22N2O4/c1-13-3-5-17(7-14(13)2)23-11-16(9-20(23)24)21(25)22-10-15-4-6-18-19(8-15)27-12-26-18/h3-8,16H,9-12H2,1-2H3,(H,22,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8478 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.11163	SlogP: 2.96784	Reactive groups: 0

Topological Properties
Globularity: 0.0211749	Sterimol/B1: 3.20026	Sterimol/B2: 3.46054	Sterimol/B3: 3.66748
Sterimol/B4: 4.96171	Sterimol/L: 20.618

Surface and Volume Properties
Accessible surface: 649.612	Positive charged surface: 416.946	Negative charged surface: 232.666	Volume: 351.625
Hydrophobic surface: 511.596	Hydrophilic surface: 138.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.