MMsINC Database Search


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MMsINC code: MMs00586058

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

Oc1ccc(Nc2c3c(ncc2C(OCC)=O)c(cc(c3)C)C)cc1

InChI:

InChI=1/C20H20N2O3/c1-4-25-20(24)17-11-21-18-13(3)9-12(2)10-16(18)19(17)22-14-5-7-15(23)8-6-14/h5-11,23H,4H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.146 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.57512	SlogP: 4.47754	Reactive groups: 0

Topological Properties
Globularity: 0.121438	Sterimol/B1: 3.51381	Sterimol/B2: 3.63735	Sterimol/B3: 4.24619
Sterimol/B4: 9.56251	Sterimol/L: 15.4491

Surface and Volume Properties
Accessible surface: 613.078	Positive charged surface: 416.416	Negative charged surface: 193.695	Volume: 328.75
Hydrophobic surface: 489.121	Hydrophilic surface: 123.957

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.