MMsINC Database Search


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MMsINC code: MMs00574070

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1cc(ccc1)-c1nc(ccn1)C

InChI:

InChI=1/C19H17N3O2/c1-13-9-10-20-18(21-13)14-5-3-7-16(11-14)22-19(23)15-6-4-8-17(12-15)24-2/h3-12H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2367 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -5.30716	SlogP: 3.71292	Reactive groups: 0

Topological Properties
Globularity: 0.0142127	Sterimol/B1: 2.56744	Sterimol/B2: 2.96574	Sterimol/B3: 4.00076
Sterimol/B4: 6.70352	Sterimol/L: 18.1281

Surface and Volume Properties
Accessible surface: 600.91	Positive charged surface: 387.466	Negative charged surface: 207.606	Volume: 309.5
Hydrophobic surface: 533.541	Hydrophilic surface: 67.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.