MMsINC Database Search


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MMsINC code: MMs02916941

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(Cc1ccc(cc1)C(=O)Nc1cccnc1)c1ccc(OCC)cc1

InChI:

InChI=1/C21H20N2O3/c1-2-25-19-9-11-20(12-10-19)26-15-16-5-7-17(8-6-16)21(24)23-18-4-3-13-22-14-18/h3-14H,2,15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.204 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -4.2926	SlogP: 4.578	Reactive groups: 0

Topological Properties
Globularity: 0.022766	Sterimol/B1: 2.76759	Sterimol/B2: 3.85616	Sterimol/B3: 3.97305
Sterimol/B4: 4.03424	Sterimol/L: 23.3531

Surface and Volume Properties
Accessible surface: 657.969	Positive charged surface: 425.634	Negative charged surface: 232.335	Volume: 342
Hydrophobic surface: 564.607	Hydrophilic surface: 93.362

Pharmacophoric Properties
Hydrogen bond donors: 1	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.