MMsINC Database Search


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MMsINC code: MMs00664681

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O1c2cc(ccc2OC1)CNC(=O)c1cc2c(cc1)C(=O)N(CC(C)C)C2=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3719 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.53461	SlogP: 2.8637	Reactive groups: 0

Topological Properties
Globularity: 0.0336719	Sterimol/B1: 2.9678	Sterimol/B2: 4.30375	Sterimol/B3: 4.42134
Sterimol/B4: 4.73553	Sterimol/L: 20.6747

Surface and Volume Properties
Accessible surface: 658.07	Positive charged surface: 410.524	Negative charged surface: 247.546	Volume: 349
Hydrophobic surface: 445.515	Hydrophilic surface: 212.555

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.