MMsINC Database Search


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MMsINC code: MMs03086811

Type: Neutral
Formula: C₁₆H₂₁NO₂

SMILES:

OC1CC2N(CCCC2CC1)C(=O)c1ccccc1

InChI:

InChI=1/C16H21NO2/c18-14-9-8-12-7-4-10-17(15(12)11-14)16(19)13-5-2-1-3-6-13/h1-3,5-6,12,14-15,18H,4,7-11H2/t12-,14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0471 kcal/mol

Physical Properties
Molecular Weight: 259.349 g/mol	logS: -2.60534	SlogP: 2.4522	Reactive groups: 0

Topological Properties
Globularity: 0.0867106	Sterimol/B1: 3.07719	Sterimol/B2: 3.11762	Sterimol/B3: 4.20382
Sterimol/B4: 5.38584	Sterimol/L: 14.2412

Surface and Volume Properties
Accessible surface: 483.78	Positive charged surface: 337.479	Negative charged surface: 146.301	Volume: 260.75
Hydrophobic surface: 413.541	Hydrophilic surface: 70.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.