MMsINC Database Search


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MMsINC code: MMs00534129

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O1CCN(CC1)C(=O)C(=O)c1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C20H18N2O3/c23-19(20(24)22-10-12-25-13-11-22)17-15-8-4-5-9-16(15)21-18(17)14-6-2-1-3-7-14/h1-9,21H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.481 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -4.73293	SlogP: 2.8764	Reactive groups: 0

Topological Properties
Globularity: 0.116389	Sterimol/B1: 2.3638	Sterimol/B2: 3.69926	Sterimol/B3: 3.90358
Sterimol/B4: 9.84589	Sterimol/L: 13.2802

Surface and Volume Properties
Accessible surface: 558.366	Positive charged surface: 346.396	Negative charged surface: 207.517	Volume: 318.5
Hydrophobic surface: 475.722	Hydrophilic surface: 82.644

Pharmacophoric Properties
Hydrogen bond donors: 1	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.