MMsINC Database Search


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MMsINC code: MMs00800259

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(CCOCCOc1ccc(cc1)C#N)c1c2nc(ccc2ccc1)C

InChI:

InChI=1/C21H20N2O3/c1-16-5-8-18-3-2-4-20(21(18)23-16)26-14-12-24-11-13-25-19-9-6-17(15-22)7-10-19/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.739 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -4.67548	SlogP: 3.8893	Reactive groups: 0

Topological Properties
Globularity: 0.143154	Sterimol/B1: 2.1294	Sterimol/B2: 2.66012	Sterimol/B3: 6.27421
Sterimol/B4: 8.49208	Sterimol/L: 17.7255

Surface and Volume Properties
Accessible surface: 679.474	Positive charged surface: 433.551	Negative charged surface: 240.332	Volume: 346.625
Hydrophobic surface: 572.72	Hydrophilic surface: 106.754

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.