MMsINC Database Search


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MMsINC code: MMs01402335

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O=C1N(Cc2ccccc2)C(=O)c2c1cc(cc2)C(OCC(=O)NCCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1025 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.78591	SlogP: 2.4322	Reactive groups: 0

Topological Properties
Globularity: 0.037193	Sterimol/B1: 3.56913	Sterimol/B2: 4.08851	Sterimol/B3: 4.20773
Sterimol/B4: 4.65992	Sterimol/L: 22.1303

Surface and Volume Properties
Accessible surface: 671.887	Positive charged surface: 414.336	Negative charged surface: 257.551	Volume: 358.75
Hydrophobic surface: 481.65	Hydrophilic surface: 190.237

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.