MMsINC Database Search


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MMsINC code: MMs02006772

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)NCCc1cc2c(nc1O)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4016 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.42253	SlogP: 3.22989	Reactive groups: 0

Topological Properties
Globularity: 0.0385015	Sterimol/B1: 2.50952	Sterimol/B2: 3.21964	Sterimol/B3: 4.37823
Sterimol/B4: 4.61448	Sterimol/L: 21.2641

Surface and Volume Properties
Accessible surface: 618.439	Positive charged surface: 384.92	Negative charged surface: 228.208	Volume: 327.625
Hydrophobic surface: 494.296	Hydrophilic surface: 124.143

Pharmacophoric Properties
Hydrogen bond donors: 2	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.