MMsINC Database Search


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MMsINC code: MMs00093815

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NC1CCCC1)c1ccccc1

InChI:

InChI=1/C16H20N2O2/c19-15-10-12(16(20)17-13-6-4-5-7-13)11-18(15)14-8-2-1-3-9-14/h1-3,8-9,12-13H,4-7,10-11H2,(H,17,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5077 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.39671	SlogP: 2.0983	Reactive groups: 0

Topological Properties
Globularity: 0.0938994	Sterimol/B1: 2.61363	Sterimol/B2: 3.25847	Sterimol/B3: 5.05169
Sterimol/B4: 5.1359	Sterimol/L: 15.8609

Surface and Volume Properties
Accessible surface: 520.241	Positive charged surface: 344.233	Negative charged surface: 176.009	Volume: 270.875
Hydrophobic surface: 456.101	Hydrophilic surface: 64.14

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.