MMsINC Database Search


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MMsINC code: MMs01616468

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C1N(N=C(CC1)C(=O)Nc1cc(ccc1)CC)c1ccccc1

InChI:

InChI=1/C19H19N3O2/c1-2-14-7-6-8-15(13-14)20-19(24)17-11-12-18(23)22(21-17)16-9-4-3-5-10-16/h3-10,13H,2,11-12H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.457 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.91727	SlogP: 3.37047	Reactive groups: 0

Topological Properties
Globularity: 0.0483762	Sterimol/B1: 3.16669	Sterimol/B2: 3.33562	Sterimol/B3: 3.58462
Sterimol/B4: 7.6831	Sterimol/L: 15.827

Surface and Volume Properties
Accessible surface: 592.125	Positive charged surface: 360.667	Negative charged surface: 231.458	Volume: 315.5
Hydrophobic surface: 488.619	Hydrophilic surface: 103.506

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.