MMsINC Database Search


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MMsINC code: MMs01348896

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C/1Nc2c(cc(cc2)C)\C\1=N/OCC(=O)NCCc1ccccc1

InChI:

InChI=1/C19H19N3O3/c1-13-7-8-16-15(11-13)18(19(24)21-16)22-25-12-17(23)20-10-9-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,20,23)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1449 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.74413	SlogP: 2.02669	Reactive groups: 0

Topological Properties
Globularity: 0.0201738	Sterimol/B1: 2.24372	Sterimol/B2: 3.6165	Sterimol/B3: 3.61917
Sterimol/B4: 7.0294	Sterimol/L: 21.3034

Surface and Volume Properties
Accessible surface: 649.711	Positive charged surface: 407.012	Negative charged surface: 242.699	Volume: 327.75
Hydrophobic surface: 500.104	Hydrophilic surface: 149.607

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.