MMsINC Database Search


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MMsINC code: MMs02755326

Type: Neutral
Formula: C₁₇H₂₃NO₂

SMILES:

O(CC)c1ccccc1C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C17H23NO2/c1-2-20-16-11-7-6-10-15(16)17(19)18-13-12-14-8-4-3-5-9-14/h6-8,10-11H,2-5,9,12-13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.035 kcal/mol

Physical Properties
Molecular Weight: 273.376 g/mol	logS: -3.87595	SlogP: 3.7056	Reactive groups: 0

Topological Properties
Globularity: 0.0436393	Sterimol/B1: 1.98628	Sterimol/B2: 3.46301	Sterimol/B3: 3.53692
Sterimol/B4: 8.86866	Sterimol/L: 15.9761

Surface and Volume Properties
Accessible surface: 560.864	Positive charged surface: 402.241	Negative charged surface: 158.623	Volume: 289.75
Hydrophobic surface: 489.508	Hydrophilic surface: 71.356

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.