MMsINC Database Search


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MMsINC code: MMs03811045

Type: Neutral
Formula: C₂₀H₂₈N₂O₃

SMILES:

Oc1cc(ccc1)-c1c(C(=O)N)c(n(CCCO)c1CCCCC)C

InChI:

InChI=1/C20H28N2O3/c1-3-4-5-10-17-19(15-8-6-9-16(24)13-15)18(20(21)25)14(2)22(17)11-7-12-23/h6,8-9,13,23-24H,3-5,7,10-12H2,1-2H3,(H2,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1027 kcal/mol

Physical Properties
Molecular Weight: 344.455 g/mol	logS: -4.4121	SlogP: 3.64949	Reactive groups: 0

Topological Properties
Globularity: 0.162508	Sterimol/B1: 3.77221	Sterimol/B2: 3.84727	Sterimol/B3: 4.37428
Sterimol/B4: 9.98283	Sterimol/L: 14.1058

Surface and Volume Properties
Accessible surface: 636.714	Positive charged surface: 443.891	Negative charged surface: 192.823	Volume: 356.375
Hydrophobic surface: 413.748	Hydrophilic surface: 222.966

Pharmacophoric Properties
Hydrogen bond donors: 3	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.