MMsINC Database Search


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MMsINC code: MMs00533378

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O1c2c(C=C(C(=O)NCCCN(C)C)C1=O)cccc2OC

InChI:

InChI=1/C16H20N2O4/c1-18(2)9-5-8-17-15(19)12-10-11-6-4-7-13(21-3)14(11)22-16(12)20/h4,6-7,10H,5,8-9H2,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1467 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -3.1032	SlogP: 1.0655	Reactive groups: 0

Topological Properties
Globularity: 0.016969	Sterimol/B1: 2.31492	Sterimol/B2: 3.58012	Sterimol/B3: 3.97395
Sterimol/B4: 6.0879	Sterimol/L: 18.0965

Surface and Volume Properties
Accessible surface: 571.615	Positive charged surface: 434.558	Negative charged surface: 137.057	Volume: 294.25
Hydrophobic surface: 466.132	Hydrophilic surface: 105.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00533379
CHEMBLOCK-ZINC02709812