MMsINC Database Search


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MMsINC code: MMs03269105

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

OC(C(CN(C(=O)c1ccccc1)C)(C)C)c1ccccc1

InChI:

InChI=1/C19H23NO2/c1-19(2,17(21)15-10-6-4-7-11-15)14-20(3)18(22)16-12-8-5-9-13-16/h4-13,17,21H,14H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.734 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -3.59569	SlogP: 3.6139	Reactive groups: 0

Topological Properties
Globularity: 0.0866295	Sterimol/B1: 2.89772	Sterimol/B2: 2.97668	Sterimol/B3: 4.6782
Sterimol/B4: 5.44077	Sterimol/L: 16.2451

Surface and Volume Properties
Accessible surface: 525.837	Positive charged surface: 317.828	Negative charged surface: 208.009	Volume: 308
Hydrophobic surface: 448.121	Hydrophilic surface: 77.716

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.