MMsINC Database Search


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MMsINC code: MMs01266713

Type: Neutral
Formula: C₁₉H₂₅N₃O₃

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C(C)C)C(=O)NC12CCCCC2

InChI:

InChI=1/C19H25N3O3/c1-13(2)14-6-8-15(9-7-14)20-16(23)12-22-17(24)19(21-18(22)25)10-4-3-5-11-19/h6-9,13H,3-5,10-12H2,1-2H3,(H,20,23)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1544 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -5.00642	SlogP: 3.0032	Reactive groups: 0

Topological Properties
Globularity: 0.0464247	Sterimol/B1: 3.43847	Sterimol/B2: 4.38804	Sterimol/B3: 4.51014
Sterimol/B4: 4.78467	Sterimol/L: 18.611

Surface and Volume Properties
Accessible surface: 612.693	Positive charged surface: 412.062	Negative charged surface: 200.631	Volume: 333.875
Hydrophobic surface: 449.287	Hydrophilic surface: 163.406

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.