MMsINC Database Search


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MMsINC code: MMs01428527

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

Oc1ncccc1C(OCC(=O)c1cc(n(c1C)-c1ccc(cc1)C)C)=O

InChI:

InChI=1/C21H20N2O4/c1-13-6-8-16(9-7-13)23-14(2)11-18(15(23)3)19(24)12-27-21(26)17-5-4-10-22-20(17)25/h4-11H,12H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.098 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -3.81882	SlogP: 3.54286	Reactive groups: 0

Topological Properties
Globularity: 0.0207944	Sterimol/B1: 3.33756	Sterimol/B2: 3.40536	Sterimol/B3: 3.47424
Sterimol/B4: 6.361	Sterimol/L: 20.8543

Surface and Volume Properties
Accessible surface: 649.108	Positive charged surface: 397.142	Negative charged surface: 251.966	Volume: 352.25
Hydrophobic surface: 506.719	Hydrophilic surface: 142.389

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.