MMsINC Database Search


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MMsINC code: MMs00781814

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O=C(NC(C)C)c1ccccc1NC(=O)c1ccc(NC(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.623 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -4.36487	SlogP: 3.0355	Reactive groups: 0

Topological Properties
Globularity: 0.0243454	Sterimol/B1: 2.08399	Sterimol/B2: 2.57096	Sterimol/B3: 4.54658
Sterimol/B4: 9.56267	Sterimol/L: 17.7056

Surface and Volume Properties
Accessible surface: 625.391	Positive charged surface: 378.779	Negative charged surface: 246.611	Volume: 330.25
Hydrophobic surface: 475.57	Hydrophilic surface: 149.821

Pharmacophoric Properties
Hydrogen bond donors: 3	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.