MMsINC Database Search


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MMsINC code: MMs03952152

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C/1NC(C)=C(C(OC)=O)\C\1=C\c1cc(n(c1C)-c1ccccc1)C

InChI:

InChI=1/C20H20N2O3/c1-12-10-15(14(3)22(12)16-8-6-5-7-9-16)11-17-18(20(24)25-4)13(2)21-19(17)23/h5-11H,1-4H3,(H,21,23)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.875 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -3.97962	SlogP: 3.05434	Reactive groups: 0

Topological Properties
Globularity: 0.0477237	Sterimol/B1: 2.21739	Sterimol/B2: 2.33947	Sterimol/B3: 4.6384
Sterimol/B4: 8.13787	Sterimol/L: 16.6551

Surface and Volume Properties
Accessible surface: 600.654	Positive charged surface: 395.509	Negative charged surface: 205.145	Volume: 332.375
Hydrophobic surface: 503.363	Hydrophilic surface: 97.291

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.