MMsINC Database Search


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MMsINC code: MMs00107938

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O=C1C2C(N(CC1)C(=O)c1ccccc1)CCCC2

InChI:

InChI=1/C16H19NO2/c18-15-10-11-17(14-9-5-4-8-13(14)15)16(19)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5007 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -2.81298	SlogP: 2.6604	Reactive groups: 0

Topological Properties
Globularity: 0.106102	Sterimol/B1: 3.1824	Sterimol/B2: 3.54065	Sterimol/B3: 3.79578
Sterimol/B4: 5.22984	Sterimol/L: 14.1751

Surface and Volume Properties
Accessible surface: 466.406	Positive charged surface: 311.472	Negative charged surface: 154.934	Volume: 256.625
Hydrophobic surface: 408.964	Hydrophilic surface: 57.442

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.