MMsINC Database Search


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MMsINC code: MMs02916565

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

O(CC)c1ccc(cc1)C(=O)N(C(CC)C)C(CC)C

InChI:

InChI=1/C17H27NO2/c1-6-13(4)18(14(5)7-2)17(19)15-9-11-16(12-10-15)20-8-3/h9-14H,6-8H2,1-5H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=366.486 kcal/mol

Physical Properties
Molecular Weight: 277.408 g/mol	logS: -3.51499	SlogP: 4.1245	Reactive groups: 0

Topological Properties
Globularity: 0.15058	Sterimol/B1: 2.2044	Sterimol/B2: 3.1158	Sterimol/B3: 5.3432
Sterimol/B4: 6.84118	Sterimol/L: 14.9923

Surface and Volume Properties
Accessible surface: 522.265	Positive charged surface: 349.44	Negative charged surface: 172.825	Volume: 292.375
Hydrophobic surface: 393.913	Hydrophilic surface: 128.352

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.