MMsINC Database Search


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MMsINC code: MMs00498498

Type: Neutral
Formula: C₁₆H₂₁NO₂

SMILES:

O(C(=O)C=1CCCCC=1Nc1ccc(cc1)C)CC

InChI:

InChI=1/C16H21NO2/c1-3-19-16(18)14-6-4-5-7-15(14)17-13-10-8-12(2)9-11-13/h8-11,17H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5469 kcal/mol

Physical Properties
Molecular Weight: 259.349 g/mol	logS: -3.60127	SlogP: 3.79812	Reactive groups: 0

Topological Properties
Globularity: 0.10166	Sterimol/B1: 2.51524	Sterimol/B2: 2.70719	Sterimol/B3: 4.47067
Sterimol/B4: 8.42621	Sterimol/L: 14.8035

Surface and Volume Properties
Accessible surface: 523.194	Positive charged surface: 370.856	Negative charged surface: 152.338	Volume: 268.875
Hydrophobic surface: 464.079	Hydrophilic surface: 59.115

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.