MMsINC Database Search


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MMsINC code: MMs03134163

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O=C(NC1CCCCC1)CCC(=O)NCc1ncccc1

InChI:

InChI=1/C16H23N3O2/c20-15(18-12-14-8-4-5-11-17-14)9-10-16(21)19-13-6-2-1-3-7-13/h4-5,8,11,13H,1-3,6-7,9-10,12H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4946 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -1.83334	SlogP: 2.1933	Reactive groups: 0

Topological Properties
Globularity: 0.0327208	Sterimol/B1: 2.34875	Sterimol/B2: 3.5218	Sterimol/B3: 4.00969
Sterimol/B4: 4.65963	Sterimol/L: 19.5098

Surface and Volume Properties
Accessible surface: 590.127	Positive charged surface: 438.883	Negative charged surface: 151.245	Volume: 293.125
Hydrophobic surface: 479.741	Hydrophilic surface: 110.386

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.