MMsINC Database Search


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MMsINC code: MMs02328643

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(C)c1ccc(cc1)C(=O)C(CN1CCCCC1)C

InChI:

InChI=1/C16H23NO2/c1-13(12-17-10-4-3-5-11-17)16(18)14-6-8-15(19-2)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8353 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -2.4759	SlogP: 2.9999	Reactive groups: 0

Topological Properties
Globularity: 0.0592528	Sterimol/B1: 1.969	Sterimol/B2: 3.68406	Sterimol/B3: 4.99533
Sterimol/B4: 5.29669	Sterimol/L: 16.255

Surface and Volume Properties
Accessible surface: 522.6	Positive charged surface: 385.451	Negative charged surface: 137.149	Volume: 277.125
Hydrophobic surface: 466.988	Hydrophilic surface: 55.612

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02328644
NCID-ZINC01698292