MMsINC Database Search


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MMsINC code: MMs01034389

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C1N(c2cc(ccc2N(C)C1=O)C(=O)NCc1ccc(cc1)C)C

InChI:

InChI=1/C19H19N3O3/c1-12-4-6-13(7-5-12)11-20-17(23)14-8-9-15-16(10-14)22(3)19(25)18(24)21(15)2/h4-10H,11H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9124 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.11387	SlogP: 2.13062	Reactive groups: 0

Topological Properties
Globularity: 0.0330456	Sterimol/B1: 3.61661	Sterimol/B2: 3.61904	Sterimol/B3: 3.76888
Sterimol/B4: 5.93656	Sterimol/L: 18.3508

Surface and Volume Properties
Accessible surface: 601.99	Positive charged surface: 382.22	Negative charged surface: 219.771	Volume: 323.75
Hydrophobic surface: 469.238	Hydrophilic surface: 132.752

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.