MMsINC Database Search


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MMsINC code: MMs01927159

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

o1c2c(nc(nc2NCCC=2CCCCC=2)CC)c2c1cccc2

InChI:

InChI=1/C20H23N3O/c1-2-17-22-18-15-10-6-7-11-16(15)24-19(18)20(23-17)21-13-12-14-8-4-3-5-9-14/h6-8,10-11H,2-5,9,12-13H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3069 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -5.81768	SlogP: 5.24077	Reactive groups: 0

Topological Properties
Globularity: 0.0448996	Sterimol/B1: 2.54685	Sterimol/B2: 2.85762	Sterimol/B3: 4.31824
Sterimol/B4: 9.48749	Sterimol/L: 18.4205

Surface and Volume Properties
Accessible surface: 621.878	Positive charged surface: 441.134	Negative charged surface: 175.2	Volume: 330.75
Hydrophobic surface: 526.156	Hydrophilic surface: 95.722

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.