MMsINC Database Search


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MMsINC code: MMs00072865

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

o1c2c(nc1-c1ccc(OC)cc1)cc(NC(=O)C1CCCCC1)cc2

InChI:

InChI=1/C21H22N2O3/c1-25-17-10-7-15(8-11-17)21-23-18-13-16(9-12-19(18)26-21)22-20(24)14-5-3-2-4-6-14/h7-14H,2-6H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7973 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -6.80754	SlogP: 5.0222	Reactive groups: 0

Topological Properties
Globularity: 0.0225025	Sterimol/B1: 1.97367	Sterimol/B2: 3.59872	Sterimol/B3: 3.82907
Sterimol/B4: 8.16787	Sterimol/L: 20.4695

Surface and Volume Properties
Accessible surface: 640.43	Positive charged surface: 448.947	Negative charged surface: 191.483	Volume: 341.5
Hydrophobic surface: 556.368	Hydrophilic surface: 84.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.