MMsINC Database Search


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MMsINC code: MMs02828223

Type: Neutral
Formula: C₁₆H₂₅NO₂

SMILES:

OC(=O)C(N(CCCC)CCCC)c1ccccc1

InChI:

InChI=1/C16H25NO2/c1-3-5-12-17(13-6-4-2)15(16(18)19)14-10-8-7-9-11-14/h7-11,15H,3-6,12-13H2,1-2H3,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5877 kcal/mol

Physical Properties
Molecular Weight: 263.381 g/mol	logS: -3.34057	SlogP: 3.81	Reactive groups: 0

Topological Properties
Globularity: 0.172949	Sterimol/B1: 3.46018	Sterimol/B2: 4.67649	Sterimol/B3: 4.92932
Sterimol/B4: 6.88531	Sterimol/L: 14.6295

Surface and Volume Properties
Accessible surface: 532.907	Positive charged surface: 371.835	Negative charged surface: 161.072	Volume: 285.5
Hydrophobic surface: 408.761	Hydrophilic surface: 124.146

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.