MMsINC Database Search


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MMsINC code: MMs02637960

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)=122.309 kcal/mol

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

Topological Properties
Globularity: 0.191311	Sterimol/B1: 3.16379	Sterimol/B2: 4.252	Sterimol/B3: 4.77586
Sterimol/B4: 5.20175	Sterimol/L: 12.2557

Surface and Volume Properties
Accessible surface: 459.599	Positive charged surface: 318.505	Negative charged surface: 141.093	Volume: 257.875
Hydrophobic surface: 397.209	Hydrophilic surface: 62.39

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.