MMsINC Database Search


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MMsINC code: MMs02639379

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O1C2(CCCCC2)C(CC1=O)C(=O)Nc1cc(N)ccc1O

InChI:

InChI=1/C16H20N2O4/c17-10-4-5-13(19)12(8-10)18-15(21)11-9-14(20)22-16(11)6-2-1-3-7-16/h4-5,8,11,19H,1-3,6-7,9,17H2,(H,18,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9042 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -2.61245	SlogP: 2.1789	Reactive groups: 0

Topological Properties
Globularity: 0.107452	Sterimol/B1: 3.40764	Sterimol/B2: 3.56238	Sterimol/B3: 3.60795
Sterimol/B4: 6.10528	Sterimol/L: 13.8899

Surface and Volume Properties
Accessible surface: 522.219	Positive charged surface: 346.577	Negative charged surface: 175.642	Volume: 281.875
Hydrophobic surface: 338.039	Hydrophilic surface: 184.18

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.