MMsINC Database Search


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MMsINC code: MMs02617308

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

OC(=O)C1NCC(C1)Cc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C16H23NO2/c1-16(2,3)13-6-4-11(5-7-13)8-12-9-14(15(18)19)17-10-12/h4-7,12,14,17H,8-10H2,1-3H3,(H,18,19)/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1591 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -3.62921	SlogP: 2.58927	Reactive groups: 0

Topological Properties
Globularity: 0.0813618	Sterimol/B1: 3.08236	Sterimol/B2: 3.20857	Sterimol/B3: 4.42409
Sterimol/B4: 4.63807	Sterimol/L: 16.2303

Surface and Volume Properties
Accessible surface: 514.6	Positive charged surface: 351.396	Negative charged surface: 163.204	Volume: 275
Hydrophobic surface: 339.285	Hydrophilic surface: 175.315

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.