MMsINC Database Search


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MMsINC code: MMs00586424

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(C)c1ccccc1-c1c(CC)c(nc(NC(=O)C)c1C#N)CCC

InChI:

InChI=1/C20H23N3O2/c1-5-9-17-14(6-2)19(15-10-7-8-11-18(15)25-4)16(12-21)20(23-17)22-13(3)24/h7-8,10-11H,5-6,9H2,1-4H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3695 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -5.18121	SlogP: 4.10212	Reactive groups: 0

Topological Properties
Globularity: 0.250827	Sterimol/B1: 2.19649	Sterimol/B2: 4.51846	Sterimol/B3: 5.11221
Sterimol/B4: 10.0254	Sterimol/L: 14.3837

Surface and Volume Properties
Accessible surface: 608.941	Positive charged surface: 405.603	Negative charged surface: 203.064	Volume: 342.75
Hydrophobic surface: 453.015	Hydrophilic surface: 155.926

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.