MMsINC Database Search


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MMsINC code: MMs02675041

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

OC1(N(C)C(=O)c2c1cccc2)C(CC)(CC)CC

InChI:

InChI=1/C16H23NO2/c1-5-15(6-2,7-3)16(19)13-11-9-8-10-12(13)14(18)17(16)4/h8-11,19H,5-7H2,1-4H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.144 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -3.87902	SlogP: 3.4452	Reactive groups: 0

Topological Properties
Globularity: 0.260851	Sterimol/B1: 3.23502	Sterimol/B2: 4.33749	Sterimol/B3: 4.63748
Sterimol/B4: 5.78855	Sterimol/L: 12.5024

Surface and Volume Properties
Accessible surface: 446.101	Positive charged surface: 288.846	Negative charged surface: 157.255	Volume: 266.875
Hydrophobic surface: 335.51	Hydrophilic surface: 110.591

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