MMsINC Database Search


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MMsINC code: MMs01649283

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

O=C(NC1CCCc2c1cccc2)CC(C)(C)C

InChI:

InChI=1/C16H23NO/c1-16(2,3)11-15(18)17-14-10-6-8-12-7-4-5-9-13(12)14/h4-5,7,9,14H,6,8,10-11H2,1-3H3,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9926 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -4.18666	SlogP: 3.71187	Reactive groups: 0

Topological Properties
Globularity: 0.0764727	Sterimol/B1: 2.9552	Sterimol/B2: 3.60492	Sterimol/B3: 3.94956
Sterimol/B4: 5.99084	Sterimol/L: 13.7197

Surface and Volume Properties
Accessible surface: 484.411	Positive charged surface: 333.668	Negative charged surface: 150.743	Volume: 263.375
Hydrophobic surface: 409.008	Hydrophilic surface: 75.403

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.