MMsINC Database Search


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MMsINC code: MMs02799171

Type: Neutral
Formula: C₁₉H₂₇N₃O₂

SMILES:

O=C(Nc1ccc(nc1)NC(=O)C1CCCCC1)C1CCCCC1

InChI:

InChI=1/C19H27N3O2/c23-18(14-7-3-1-4-8-14)21-16-11-12-17(20-13-16)22-19(24)15-9-5-2-6-10-15/h11-15H,1-10H2,(H,21,23)(H,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.473 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -4.55122	SlogP: 4.1192	Reactive groups: 0

Topological Properties
Globularity: 0.0285346	Sterimol/B1: 2.85575	Sterimol/B2: 3.67465	Sterimol/B3: 3.78771
Sterimol/B4: 4.83002	Sterimol/L: 20.6633

Surface and Volume Properties
Accessible surface: 612.426	Positive charged surface: 474.682	Negative charged surface: 137.744	Volume: 332.125
Hydrophobic surface: 529.348	Hydrophilic surface: 83.078

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.