MMsINC Database Search


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MMsINC code: MMs00759417

Type: Neutral
Formula: C₁₆H₂₁NO₂

SMILES:

O(C(=O)c1ccccc1)C1C2C(NCC1)CCCC2

InChI:

InChI=1/C16H21NO2/c18-16(12-6-2-1-3-7-12)19-15-10-11-17-14-9-5-4-8-13(14)15/h1-3,6-7,13-15,17H,4-5,8-11H2/t13-,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3577 kcal/mol

Physical Properties
Molecular Weight: 259.349 g/mol	logS: -3.22986	SlogP: 2.7641	Reactive groups: 0

Topological Properties
Globularity: 0.0792113	Sterimol/B1: 3.08077	Sterimol/B2: 3.65728	Sterimol/B3: 4.07249
Sterimol/B4: 5.8717	Sterimol/L: 14.7306

Surface and Volume Properties
Accessible surface: 498.809	Positive charged surface: 348.995	Negative charged surface: 149.814	Volume: 268.125
Hydrophobic surface: 447.956	Hydrophilic surface: 50.853

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

MMs00759418
CHEMBRIDGE-ZINC04015790