MMsINC Database Search


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MMsINC code: MMs02840359

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(C(=O)c1ccccc1)CCCN1CC(CCC1)C

InChI:

InChI=1/C16H23NO2/c1-14-7-5-10-17(13-14)11-6-12-19-16(18)15-8-3-2-4-9-15/h2-4,8-9,14H,5-7,10-13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.664 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -2.82219	SlogP: 2.9654	Reactive groups: 0

Topological Properties
Globularity: 0.0269084	Sterimol/B1: 2.45095	Sterimol/B2: 3.13052	Sterimol/B3: 3.95967
Sterimol/B4: 5.00622	Sterimol/L: 18.1725

Surface and Volume Properties
Accessible surface: 549.927	Positive charged surface: 397.268	Negative charged surface: 152.659	Volume: 278.25
Hydrophobic surface: 488.967	Hydrophilic surface: 60.96

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

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

MMs02840360
PUBCHEM-ZINC01997766