MMsINC Database Search


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MMsINC code: MMs00396977

Type: Neutral
Formula: C₁₇H₂₃NO

SMILES:

O=C(Nc1ccccc1)CCCCCCCCC#C

InChI:

InChI=1/C17H23NO/c1-2-3-4-5-6-7-8-12-15-17(19)18-16-13-10-9-11-14-16/h1,9-11,13-14H,3-8,12,15H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1788 kcal/mol

Physical Properties
Molecular Weight: 257.377 g/mol	logS: -5.36078	SlogP: 4.37911	Reactive groups: 0

Topological Properties
Globularity: 0.0149656	Sterimol/B1: 2.74577	Sterimol/B2: 2.84329	Sterimol/B3: 3.2278
Sterimol/B4: 4.52443	Sterimol/L: 21.8848

Surface and Volume Properties
Accessible surface: 588.271	Positive charged surface: 383.292	Negative charged surface: 204.979	Volume: 287.5
Hydrophobic surface: 530.874	Hydrophilic surface: 57.397

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