MMsINC Database Search


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MMsINC code: MMs01399254

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O=C1N(CCc2ccccc2)C(=O)c2c1cc(cc2)C(OCC(=O)NCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1097 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.64561	SlogP: 1.81817	Reactive groups: 0

Topological Properties
Globularity: 0.00927703	Sterimol/B1: 2.35883	Sterimol/B2: 3.18387	Sterimol/B3: 3.76476
Sterimol/B4: 4.4243	Sterimol/L: 24.329

Surface and Volume Properties
Accessible surface: 688.622	Positive charged surface: 417.189	Negative charged surface: 271.434	Volume: 356
Hydrophobic surface: 497.422	Hydrophilic surface: 191.2

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.