MMsINC Database Search


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MMsINC code: MMs00996772

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

o1nc(nc1CCC(=O)Nc1cc(ccc1C)C)-c1cc(ccc1)C

InChI:

InChI=1/C20H21N3O2/c1-13-5-4-6-16(11-13)20-22-19(25-23-20)10-9-18(24)21-17-12-14(2)7-8-15(17)3/h4-8,11-12H,9-10H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5303 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -6.20542	SlogP: 4.23313	Reactive groups: 0

Topological Properties
Globularity: 0.0303661	Sterimol/B1: 2.51541	Sterimol/B2: 4.33021	Sterimol/B3: 5.13669
Sterimol/B4: 5.40278	Sterimol/L: 20.319

Surface and Volume Properties
Accessible surface: 639.571	Positive charged surface: 388.689	Negative charged surface: 250.882	Volume: 333.875
Hydrophobic surface: 559.853	Hydrophilic surface: 79.718

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.