MMsINC Database Search


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MMsINC code: MMs02006744

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)C(=O)NCCc1cc2c(nc1O)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7035 kcal/mol

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

Topological Properties
Globularity: 0.0365082	Sterimol/B1: 3.16659	Sterimol/B2: 3.54506	Sterimol/B3: 3.98843
Sterimol/B4: 4.30588	Sterimol/L: 21.3743

Surface and Volume Properties
Accessible surface: 620.64	Positive charged surface: 385.854	Negative charged surface: 229.476	Volume: 326.75
Hydrophobic surface: 496.111	Hydrophilic surface: 124.529

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.