MMsINC Database Search


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MMsINC code: MMs00082053

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)CC(=O)NNC(=O)CCc1ccccc1

InChI:

InChI=1/C18H20N2O3/c1-23-16-10-7-15(8-11-16)13-18(22)20-19-17(21)12-9-14-5-3-2-4-6-14/h2-8,10-11H,9,12-13H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5073 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.63864	SlogP: 2.01784	Reactive groups: 0

Topological Properties
Globularity: 0.0412479	Sterimol/B1: 2.28201	Sterimol/B2: 3.69104	Sterimol/B3: 3.70491
Sterimol/B4: 6.02329	Sterimol/L: 20.6933

Surface and Volume Properties
Accessible surface: 614.907	Positive charged surface: 401.521	Negative charged surface: 213.385	Volume: 310.5
Hydrophobic surface: 499.214	Hydrophilic surface: 115.693

Pharmacophoric Properties
Hydrogen bond donors: 2	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.