MMsINC Database Search


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MMsINC code: MMs03764530

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1Cn1nccc1)\C=C\C(=O)c1cc(OC)ccc1

InChI:

InChI=1/C21H20N2O3/c1-25-19-6-3-5-17(14-19)20(24)9-7-16-8-10-21(26-2)18(13-16)15-23-12-4-11-22-23/h3-14H,15H2,1-2H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.026 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -4.16222	SlogP: 4.1111	Reactive groups: 1

Topological Properties
Globularity: 0.0353967	Sterimol/B1: 3.74765	Sterimol/B2: 4.1214	Sterimol/B3: 4.16032
Sterimol/B4: 6.0286	Sterimol/L: 19.3941

Surface and Volume Properties
Accessible surface: 643.675	Positive charged surface: 430.337	Negative charged surface: 213.338	Volume: 344
Hydrophobic surface: 563.853	Hydrophilic surface: 79.822

Pharmacophoric Properties
Hydrogen bond donors: 0	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.