MMsINC Database Search


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MMsINC code: MMs00776620

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C(CC)C(O\N=C(/N)\c1ccc(OC)cc1)=O)c1ccccc1

InChI:

InChI=1/C18H20N2O4/c1-3-16(23-15-7-5-4-6-8-15)18(21)24-20-17(19)13-9-11-14(22-2)12-10-13/h4-12,16H,3H2,1-2H3,(H2,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.721 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.58441	SlogP: 2.7163	Reactive groups: 0

Topological Properties
Globularity: 0.0404372	Sterimol/B1: 2.54525	Sterimol/B2: 2.56477	Sterimol/B3: 5.02824
Sterimol/B4: 6.52139	Sterimol/L: 19.3901

Surface and Volume Properties
Accessible surface: 605.341	Positive charged surface: 385.734	Negative charged surface: 219.607	Volume: 315.625
Hydrophobic surface: 473.41	Hydrophilic surface: 131.931

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.