MMsINC Database Search


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MMsINC code: MMs03080466

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

Oc1cc(ccc1O)\C=C(\C(=O)NCCCCc1ccccc1)/C#N

InChI:

InChI=1/C20H20N2O3/c21-14-17(12-16-9-10-18(23)19(24)13-16)20(25)22-11-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-10,12-13,23-24H,4-5,8,11H2,(H,22,25)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4651 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.24625	SlogP: 3.14385	Reactive groups: 0

Topological Properties
Globularity: 0.0495438	Sterimol/B1: 3.45304	Sterimol/B2: 3.68965	Sterimol/B3: 3.93171
Sterimol/B4: 8.32307	Sterimol/L: 17.8221

Surface and Volume Properties
Accessible surface: 642.993	Positive charged surface: 394.571	Negative charged surface: 248.422	Volume: 331.375
Hydrophobic surface: 449.327	Hydrophilic surface: 193.666

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.