MMsINC Database Search


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MMsINC code: MMs00072534

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1NC(C(C(OCc2ccccc2)=O)=C(N1C)C)c1ccccc1

InChI:

InChI=1/C20H20N2O3/c1-14-17(19(23)25-13-15-9-5-3-6-10-15)18(21-20(24)22(14)2)16-11-7-4-8-12-16/h3-12,18H,13H2,1-2H3,(H,21,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8853 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.17947	SlogP: 3.762	Reactive groups: 0

Topological Properties
Globularity: 0.113515	Sterimol/B1: 2.38532	Sterimol/B2: 2.478	Sterimol/B3: 4.82782
Sterimol/B4: 7.91376	Sterimol/L: 15.4904

Surface and Volume Properties
Accessible surface: 560.977	Positive charged surface: 355.402	Negative charged surface: 205.575	Volume: 328.625
Hydrophobic surface: 472.503	Hydrophilic surface: 88.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.