MMsINC Database Search


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MMsINC code: MMs02132131

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C)c1cc2c(cc(cc2)C(C(=O)N\N=C\c2ccccc2O)C)cc1

InChI:

InChI=1/C21H20N2O3/c1-14(21(25)23-22-13-18-5-3-4-6-20(18)24)15-7-8-17-12-19(26-2)10-9-16(17)11-15/h3-14,24H,1-2H3,(H,23,25)/b22-13+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.375 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.3677	SlogP: 3.8078	Reactive groups: 0

Topological Properties
Globularity: 0.0430469	Sterimol/B1: 2.18441	Sterimol/B2: 3.37861	Sterimol/B3: 4.69834
Sterimol/B4: 7.87141	Sterimol/L: 21.0119

Surface and Volume Properties
Accessible surface: 633.455	Positive charged surface: 403.705	Negative charged surface: 218.358	Volume: 342.375
Hydrophobic surface: 506.662	Hydrophilic surface: 126.793

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.