MMsINC Database Search


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MMsINC code: MMs03030033

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(CC=C)c1c(cc(cc1C)C(=O)N(CC)CC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4798 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -2.94699	SlogP: 3.35024	Reactive groups: 0

Topological Properties
Globularity: 0.0720474	Sterimol/B1: 2.50799	Sterimol/B2: 3.58169	Sterimol/B3: 4.12691
Sterimol/B4: 5.84646	Sterimol/L: 16.2656

Surface and Volume Properties
Accessible surface: 527.035	Positive charged surface: 342.773	Negative charged surface: 184.262	Volume: 283
Hydrophobic surface: 398.065	Hydrophilic surface: 128.97

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

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.