MMsINC Database Search


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MMsINC code: MMs00847295

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O1CCCC1CNC(=O)c1ccc(N2CCCC2=O)cc1

InChI:

InChI=1/C16H20N2O3/c19-15-4-1-9-18(15)13-7-5-12(6-8-13)16(20)17-11-14-3-2-10-21-14/h5-8,14H,1-4,9-11H2,(H,17,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3474 kcal/mol

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

Topological Properties
Globularity: 0.0188087	Sterimol/B1: 2.5281	Sterimol/B2: 2.80653	Sterimol/B3: 3.29253
Sterimol/B4: 6.18798	Sterimol/L: 17.8769

Surface and Volume Properties
Accessible surface: 542.441	Positive charged surface: 384.493	Negative charged surface: 157.948	Volume: 281.25
Hydrophobic surface: 457.219	Hydrophilic surface: 85.222

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.