MMsINC Database Search


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MMsINC code: MMs00636303

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O=C(C)c1ccc(NC(=O)Nc2ccc(N(CC)CC)cc2)cc1

InChI:

InChI=1/C19H23N3O2/c1-4-22(5-2)18-12-10-17(11-13-18)21-19(24)20-16-8-6-15(7-9-16)14(3)23/h6-13H,4-5H2,1-3H3,(H2,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1003 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -4.14615	SlogP: 4.3794	Reactive groups: 0

Topological Properties
Globularity: 0.0458208	Sterimol/B1: 2.13807	Sterimol/B2: 2.56057	Sterimol/B3: 5.40716
Sterimol/B4: 6.79533	Sterimol/L: 19.0879

Surface and Volume Properties
Accessible surface: 616.516	Positive charged surface: 396.859	Negative charged surface: 219.657	Volume: 330.625
Hydrophobic surface: 455.981	Hydrophilic surface: 160.535

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