MMsINC Database Search


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MMsINC code: MMs03950552

Type: Neutral
Formula: C₁₆H₂₁NO₂

SMILES:

OC(=O)C12C(CCCC1)CN(C2)Cc1ccccc1

InChI:

InChI=1/C16H21NO2/c18-15(19)16-9-5-4-8-14(16)11-17(12-16)10-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,18,19)/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5903 kcal/mol

Physical Properties
Molecular Weight: 259.349 g/mol	logS: -2.6912	SlogP: 3.0298	Reactive groups: 0

Topological Properties
Globularity: 0.122008	Sterimol/B1: 2.95935	Sterimol/B2: 3.23534	Sterimol/B3: 4.6515
Sterimol/B4: 4.77194	Sterimol/L: 14.237

Surface and Volume Properties
Accessible surface: 473.01	Positive charged surface: 336.005	Negative charged surface: 137.005	Volume: 263.375
Hydrophobic surface: 409.119	Hydrophilic surface: 63.891

Pharmacophoric Properties
Hydrogen bond donors: 2	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.