MMsINC Database Search


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MMsINC code: MMs00502778

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(CC)c1cc(ccc1O)\C=N\NC(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H20N2O3/c1-2-26-20-12-15(10-11-19(20)24)14-22-23-21(25)13-17-8-5-7-16-6-3-4-9-18(16)17/h3-12,14,24H,2,13H2,1H3,(H,23,25)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.896 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.49314	SlogP: 3.63687	Reactive groups: 0

Topological Properties
Globularity: 0.0661499	Sterimol/B1: 3.13232	Sterimol/B2: 3.89837	Sterimol/B3: 5.38883
Sterimol/B4: 5.74687	Sterimol/L: 19.4107

Surface and Volume Properties
Accessible surface: 648.353	Positive charged surface: 405.258	Negative charged surface: 234.769	Volume: 341.25
Hydrophobic surface: 498.361	Hydrophilic surface: 149.992

Pharmacophoric Properties
Hydrogen bond donors: 2	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.