MMsINC Database Search


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MMsINC code: MMs01755691

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

OC=1c2c(N(CC)C(=O)C=1C(=O)Nc1ccccc1C(OCC)=O)cccc2

InChI:

InChI=1/C21H20N2O5/c1-3-23-16-12-8-6-10-14(16)18(24)17(20(23)26)19(25)22-15-11-7-5-9-13(15)21(27)28-4-2/h5-12,24H,3-4H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.259 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.82545	SlogP: 3.1376	Reactive groups: 0

Topological Properties
Globularity: 0.139353	Sterimol/B1: 2.14187	Sterimol/B2: 4.83589	Sterimol/B3: 7.06691
Sterimol/B4: 7.70465	Sterimol/L: 16.1562

Surface and Volume Properties
Accessible surface: 638.703	Positive charged surface: 395.761	Negative charged surface: 242.942	Volume: 354.5
Hydrophobic surface: 483.596	Hydrophilic surface: 155.107

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.