MMsINC Database Search


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MMsINC code: MMs01749650

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

o1cccc1C(CC(=O)N(CCC)CCC)c1ccccc1

InChI:

InChI=1/C19H25NO2/c1-3-12-20(13-4-2)19(21)15-17(18-11-8-14-22-18)16-9-6-5-7-10-16/h5-11,14,17H,3-4,12-13,15H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2977 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -3.8204	SlogP: 4.4502	Reactive groups: 0

Topological Properties
Globularity: 0.12281	Sterimol/B1: 2.35546	Sterimol/B2: 3.40993	Sterimol/B3: 4.39024
Sterimol/B4: 10.7339	Sterimol/L: 15.1481

Surface and Volume Properties
Accessible surface: 593.302	Positive charged surface: 381.993	Negative charged surface: 211.309	Volume: 319.375
Hydrophobic surface: 532.212	Hydrophilic surface: 61.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.