MMsINC Database Search


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MMsINC code: MMs00869734

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1N(CCCCCC(=O)Nc2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C20H20N2O3/c23-18(21-15-9-3-1-4-10-15)13-5-2-8-14-22-19(24)16-11-6-7-12-17(16)20(22)25/h1,3-4,6-7,9-12H,2,5,8,13-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5394 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.41839	SlogP: 3.4817	Reactive groups: 0

Topological Properties
Globularity: 0.0356511	Sterimol/B1: 3.00121	Sterimol/B2: 3.77403	Sterimol/B3: 4.42457
Sterimol/B4: 5.63406	Sterimol/L: 20.6163

Surface and Volume Properties
Accessible surface: 628.121	Positive charged surface: 386.483	Negative charged surface: 241.638	Volume: 327.25
Hydrophobic surface: 508.192	Hydrophilic surface: 119.929

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.