MMsINC Database Search


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MMsINC code: MMs00263905

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)CCCC

InChI:

InChI=1/C16H20N2O2/c1-2-3-7-13-15-11(9-14(17-13)16(19)20)10-6-4-5-8-12(10)18-15/h4-6,8,13-14,17-18H,2-3,7,9H2,1H3,(H,19,20)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5802 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -3.30733	SlogP: 3.09357	Reactive groups: 0

Topological Properties
Globularity: 0.0630024	Sterimol/B1: 2.78968	Sterimol/B2: 3.37427	Sterimol/B3: 3.83449
Sterimol/B4: 7.61706	Sterimol/L: 15.0337

Surface and Volume Properties
Accessible surface: 519.933	Positive charged surface: 333.503	Negative charged surface: 180.849	Volume: 270.25
Hydrophobic surface: 367.554	Hydrophilic surface: 152.379

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.