MMsINC Database Search


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MMsINC code: MMs00242031

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O1c2cc(ccc2OC1)CN(CC1=Cc2c(NC1=O)c(ccc2)C)C(=O)C

InChI:

InChI=1/C21H20N2O4/c1-13-4-3-5-16-9-17(21(25)22-20(13)16)11-23(14(2)24)10-15-6-7-18-19(8-15)27-12-26-18/h3-9H,10-12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9756 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -4.18219	SlogP: 3.37432	Reactive groups: 0

Topological Properties
Globularity: 0.0551354	Sterimol/B1: 2.15531	Sterimol/B2: 3.05017	Sterimol/B3: 4.16469
Sterimol/B4: 8.19057	Sterimol/L: 17.5769

Surface and Volume Properties
Accessible surface: 592.053	Positive charged surface: 370.758	Negative charged surface: 221.295	Volume: 343.75
Hydrophobic surface: 448.77	Hydrophilic surface: 143.283

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.