MMsINC Database Search


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MMsINC code: MMs01040746

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C1N(N(c2ncccc12)Cc1cc(ccc1C)C)c1ccccc1

InChI:

InChI=1/C21H19N3O/c1-15-10-11-16(2)17(13-15)14-23-20-19(9-6-12-22-20)21(25)24(23)18-7-4-3-5-8-18/h3-13H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.279 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -4.96897	SlogP: 4.54684	Reactive groups: 0

Topological Properties
Globularity: 0.163678	Sterimol/B1: 2.75637	Sterimol/B2: 3.39919	Sterimol/B3: 4.64029
Sterimol/B4: 7.52573	Sterimol/L: 13.5647

Surface and Volume Properties
Accessible surface: 543.82	Positive charged surface: 334.42	Negative charged surface: 209.4	Volume: 328.625
Hydrophobic surface: 489.069	Hydrophilic surface: 54.751

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.