MMsINC Database Search


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MMsINC code: MMs00738526

Type: Neutral
Formula: C₁₇H₂₇NO

SMILES:

O=C(NC(CCCCC)C)C(CC)c1ccccc1

InChI:

InChI=1/C17H27NO/c1-4-6-8-11-14(3)18-17(19)16(5-2)15-12-9-7-10-13-15/h7,9-10,12-14,16H,4-6,8,11H2,1-3H3,(H,18,19)/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1402 kcal/mol

Physical Properties
Molecular Weight: 261.409 g/mol	logS: -4.71132	SlogP: 4.2652	Reactive groups: 0

Topological Properties
Globularity: 0.124258	Sterimol/B1: 2.726	Sterimol/B2: 3.79163	Sterimol/B3: 5.1348
Sterimol/B4: 7.19371	Sterimol/L: 16.2986

Surface and Volume Properties
Accessible surface: 571.726	Positive charged surface: 402.258	Negative charged surface: 169.468	Volume: 298.875
Hydrophobic surface: 483.415	Hydrophilic surface: 88.311

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