MMsINC Database Search


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MMsINC code: MMs01754093

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C(C)C)c1ccc(cc1)C(=O)N\N=C\c1c2c(ccc1O)cccc2

InChI:

InChI=1/C21H20N2O3/c1-14(2)26-17-10-7-16(8-11-17)21(25)23-22-13-19-18-6-4-3-5-15(18)9-12-20(19)24/h3-14,24H,1-2H3,(H,23,25)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.058 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.75888	SlogP: 4.0965	Reactive groups: 0

Topological Properties
Globularity: 0.0101913	Sterimol/B1: 2.15645	Sterimol/B2: 4.408	Sterimol/B3: 4.52322
Sterimol/B4: 5.55143	Sterimol/L: 20.6012

Surface and Volume Properties
Accessible surface: 645.248	Positive charged surface: 376.735	Negative charged surface: 256.654	Volume: 340.25
Hydrophobic surface: 493.829	Hydrophilic surface: 151.419

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.