MMsINC Database Search


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MMsINC code: MMs01461055

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

o1nc(C)c(COc2cc(ccc2)C(OCC(=O)Nc2ccccc2)=O)c1C

InChI:

InChI=1/C21H20N2O5/c1-14-19(15(2)28-23-14)12-26-18-10-6-7-16(11-18)21(25)27-13-20(24)22-17-8-4-3-5-9-17/h3-11H,12-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.992 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.85445	SlogP: 3.93234	Reactive groups: 0

Topological Properties
Globularity: 0.0427919	Sterimol/B1: 2.42798	Sterimol/B2: 3.05614	Sterimol/B3: 5.2177
Sterimol/B4: 6.31154	Sterimol/L: 21.7894

Surface and Volume Properties
Accessible surface: 691.608	Positive charged surface: 390.303	Negative charged surface: 301.305	Volume: 357.5
Hydrophobic surface: 571.407	Hydrophilic surface: 120.201

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.