MMsINC Database Search


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MMsINC code: MMs02911669

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C(NC(C(=O)N\N=C\c1ccc(cc1)C(C)C)C)c1ccccc1

InChI:

InChI=1/C20H23N3O2/c1-14(2)17-11-9-16(10-12-17)13-21-23-19(24)15(3)22-20(25)18-7-5-4-6-8-18/h4-15H,1-3H3,(H,22,25)(H,23,24)/b21-13+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1073 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -5.54229	SlogP: 3.0786	Reactive groups: 0

Topological Properties
Globularity: 0.0227423	Sterimol/B1: 2.31123	Sterimol/B2: 3.57768	Sterimol/B3: 4.91416
Sterimol/B4: 6.14558	Sterimol/L: 20.699

Surface and Volume Properties
Accessible surface: 654.386	Positive charged surface: 396.122	Negative charged surface: 258.264	Volume: 344.5
Hydrophobic surface: 488.688	Hydrophilic surface: 165.698

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.