MMsINC Database Search


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MMsINC code: MMs03437374

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

Oc1ccccc1/C(=N\NC(=O)c1ccc(NC(=O)CCC)cc1)/C

InChI:

InChI=1/C19H21N3O3/c1-3-6-18(24)20-15-11-9-14(10-12-15)19(25)22-21-13(2)16-7-4-5-8-17(16)23/h4-5,7-12,23H,3,6H2,1-2H3,(H,20,24)(H,22,25)/b21-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.758 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -4.4088	SlogP: 3.2848	Reactive groups: 0

Topological Properties
Globularity: 0.037347	Sterimol/B1: 3.57063	Sterimol/B2: 3.95896	Sterimol/B3: 4.11295
Sterimol/B4: 7.46273	Sterimol/L: 17.888

Surface and Volume Properties
Accessible surface: 638.163	Positive charged surface: 395.749	Negative charged surface: 242.413	Volume: 332.75
Hydrophobic surface: 477.21	Hydrophilic surface: 160.953

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.