MMsINC Database Search


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MMsINC code: MMs00853205

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O1CCCC1CNC(=O)c1cc(N2CCCC2=O)ccc1

InChI:

InChI=1/C16H20N2O3/c19-15-7-2-8-18(15)13-5-1-4-12(10-13)16(20)17-11-14-6-3-9-21-14/h1,4-5,10,14H,2-3,6-9,11H2,(H,17,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7142 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.55466	SlogP: 1.7222	Reactive groups: 0

Topological Properties
Globularity: 0.024257	Sterimol/B1: 2.55869	Sterimol/B2: 2.83626	Sterimol/B3: 3.57134
Sterimol/B4: 6.42109	Sterimol/L: 17.9294

Surface and Volume Properties
Accessible surface: 545.398	Positive charged surface: 383.935	Negative charged surface: 161.463	Volume: 282.5
Hydrophobic surface: 459.031	Hydrophilic surface: 86.367

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