MMsINC Database Search


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MMsINC code: MMs01065973

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O1c2c3CN(COc3ccc2C2=C(CCC2)C1=O)c1nc(ccc1)C

InChI:

InChI=1/C20H18N2O3/c1-12-4-2-7-18(21-12)22-10-16-17(24-11-22)9-8-14-13-5-3-6-15(13)20(23)25-19(14)16/h2,4,7-9H,3,5-6,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.414 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -4.49807	SlogP: 3.86942	Reactive groups: 0

Topological Properties
Globularity: 0.0203473	Sterimol/B1: 2.04252	Sterimol/B2: 2.56912	Sterimol/B3: 3.27964
Sterimol/B4: 8.30094	Sterimol/L: 16.8342

Surface and Volume Properties
Accessible surface: 572.661	Positive charged surface: 375.349	Negative charged surface: 197.312	Volume: 313.75
Hydrophobic surface: 481.329	Hydrophilic surface: 91.332

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.