MMsINC Database Search


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MMsINC code: MMs00986711

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O(CCCC(=O)Nc1cc(ccc1)C#N)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C21H19N3O3/c1-24-18-9-3-2-8-17(18)19(13-21(24)26)27-11-5-10-20(25)23-16-7-4-6-15(12-16)14-22/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4666 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -4.62666	SlogP: 3.31108	Reactive groups: 0

Topological Properties
Globularity: 0.0130983	Sterimol/B1: 3.06792	Sterimol/B2: 3.13489	Sterimol/B3: 3.28539
Sterimol/B4: 7.1146	Sterimol/L: 19.6172

Surface and Volume Properties
Accessible surface: 658.38	Positive charged surface: 405.93	Negative charged surface: 252.45	Volume: 346.75
Hydrophobic surface: 492.967	Hydrophilic surface: 165.413

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.