MMsINC Database Search


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MMsINC code: MMs01164818

Type: Neutral
Formula: C₁₉H₂₇N₃O₃

SMILES:

O=C(N(CCC)CC(=O)NCC(=O)Nc1ccccc1)C1CCCC1

InChI:

InChI=1/C19H27N3O3/c1-2-12-22(19(25)15-8-6-7-9-15)14-18(24)20-13-17(23)21-16-10-4-3-5-11-16/h3-5,10-11,15H,2,6-9,12-14H2,1H3,(H,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8871 kcal/mol

Physical Properties
Molecular Weight: 345.443 g/mol	logS: -3.6944	SlogP: 2.1701	Reactive groups: 0

Topological Properties
Globularity: 0.0671709	Sterimol/B1: 2.13459	Sterimol/B2: 3.5868	Sterimol/B3: 3.78783
Sterimol/B4: 10.3556	Sterimol/L: 17.265

Surface and Volume Properties
Accessible surface: 657.227	Positive charged surface: 452.784	Negative charged surface: 204.442	Volume: 350.125
Hydrophobic surface: 524.048	Hydrophilic surface: 133.179

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.