MMsINC Database Search


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MMsINC code: MMs00130136

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CN(C(=O)C)CCc1ccccc1

InChI:

InChI=1/C19H19N3O2/c1-14(23)22(12-11-15-7-3-2-4-8-15)13-18-20-17-10-6-5-9-16(17)19(24)21-18/h2-10H,11-13H2,1H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9232 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.09476	SlogP: 2.55117	Reactive groups: 0

Topological Properties
Globularity: 0.155822	Sterimol/B1: 2.14834	Sterimol/B2: 2.98162	Sterimol/B3: 5.62814
Sterimol/B4: 7.80754	Sterimol/L: 15.4892

Surface and Volume Properties
Accessible surface: 582.015	Positive charged surface: 337.734	Negative charged surface: 244.281	Volume: 316.375
Hydrophobic surface: 476.149	Hydrophilic surface: 105.866

Pharmacophoric Properties
Hydrogen bond donors: 1	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.