MMsINC Database Search


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MMsINC code: MMs00066930

Type: Neutral
Formula: C₂₁H₁₈N₂O₃

SMILES:

O(C(=O)C)c1ccc(cc1)C(=O)N(Cc1ccccc1)c1ncccc1

InChI:

InChI=1/C21H18N2O3/c1-16(24)26-19-12-10-18(11-13-19)21(25)23(20-9-5-6-14-22-20)15-17-7-3-2-4-8-17/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.112 kcal/mol

Physical Properties
Molecular Weight: 346.386 g/mol	logS: -4.42342	SlogP: 4.1203	Reactive groups: 0

Topological Properties
Globularity: 0.076422	Sterimol/B1: 3.2995	Sterimol/B2: 4.1555	Sterimol/B3: 4.54137
Sterimol/B4: 6.2718	Sterimol/L: 17.0689

Surface and Volume Properties
Accessible surface: 582.782	Positive charged surface: 348.343	Negative charged surface: 234.44	Volume: 333.625
Hydrophobic surface: 511.505	Hydrophilic surface: 71.277

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.