MMsINC Database Search


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MMsINC code: MMs01447967

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

o1c2c(nc1N1CCC(CC1)C(=O)Nc1ccc(cc1)C)cccc2

InChI:

InChI=1/C20H21N3O2/c1-14-6-8-16(9-7-14)21-19(24)15-10-12-23(13-11-15)20-22-17-4-2-3-5-18(17)25-20/h2-9,15H,10-13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2764 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.32325	SlogP: 3.99132	Reactive groups: 0

Topological Properties
Globularity: 0.0327768	Sterimol/B1: 2.99351	Sterimol/B2: 3.84702	Sterimol/B3: 4.14544
Sterimol/B4: 4.43279	Sterimol/L: 20.8955

Surface and Volume Properties
Accessible surface: 620.429	Positive charged surface: 404.728	Negative charged surface: 215.701	Volume: 327.625
Hydrophobic surface: 537.726	Hydrophilic surface: 82.703

Pharmacophoric Properties
Hydrogen bond donors: 1	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.