MMsINC Database Search


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MMsINC code: MMs00703983

Type: Neutral
Formula: C₁₅H₂₃NO

SMILES:

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

InChI:

InChI=1/C15H23NO/c1-4-13(5-2)16-15(17)14(6-3)12-10-8-7-9-11-12/h7-11,13-14H,4-6H2,1-3H3,(H,16,17)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.196 kcal/mol

Physical Properties
Molecular Weight: 233.355 g/mol	logS: -3.36743	SlogP: 3.485	Reactive groups: 0

Topological Properties
Globularity: 0.234031	Sterimol/B1: 2.39661	Sterimol/B2: 2.53228	Sterimol/B3: 5.7611
Sterimol/B4: 7.95093	Sterimol/L: 12.7847

Surface and Volume Properties
Accessible surface: 487.32	Positive charged surface: 332.866	Negative charged surface: 154.454	Volume: 260.5
Hydrophobic surface: 413.453	Hydrophilic surface: 73.867

Pharmacophoric Properties
Hydrogen bond donors: 1	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.