MMsINC Database Search


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MMsINC code: MMs02692882

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O=C(N\N=C\1/CCCc2c/1cccc2)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H19N3O2/c1-13(23)20-16-11-9-15(10-12-16)19(24)22-21-18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-12H,4,6,8H2,1H3,(H,20,23)(H,22,24)/b21-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.134 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -4.62741	SlogP: 3.11537	Reactive groups: 0

Topological Properties
Globularity: 0.0122717	Sterimol/B1: 2.60929	Sterimol/B2: 3.50269	Sterimol/B3: 3.52273
Sterimol/B4: 6.00361	Sterimol/L: 19.3611

Surface and Volume Properties
Accessible surface: 592.799	Positive charged surface: 353.668	Negative charged surface: 239.131	Volume: 314.125
Hydrophobic surface: 482.154	Hydrophilic surface: 110.645

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.