MMsINC Database Search


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MMsINC code: MMs03550462

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C)c1cc(OC)ccc1-c1nc2c(cccc2)c(c1)C(=O)NCC=C

InChI:

InChI=1/C21H20N2O3/c1-4-11-22-21(24)17-13-19(23-18-8-6-5-7-15(17)18)16-10-9-14(25-2)12-20(16)26-3/h4-10,12-13H,1,11H2,2-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.583 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.11172	SlogP: 3.8348	Reactive groups: 0

Topological Properties
Globularity: 0.0142979	Sterimol/B1: 2.67274	Sterimol/B2: 2.82416	Sterimol/B3: 3.29359
Sterimol/B4: 11.0915	Sterimol/L: 14.6155

Surface and Volume Properties
Accessible surface: 632.095	Positive charged surface: 413.025	Negative charged surface: 207.418	Volume: 342.25
Hydrophobic surface: 504.648	Hydrophilic surface: 127.447

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.