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MMsINC code: MMs03228242

Type: Neutral
Formula: C₂₀H₂₇N₃O

SMILES:

O=C(Nc1c2c(nc(CCC)c1CC)cccc2)CN1CCCC1

InChI:

InChI=1/C20H27N3O/c1-3-9-17-15(4-2)20(16-10-5-6-11-18(16)21-17)22-19(24)14-23-12-7-8-13-23/h5-6,10-11H,3-4,7-9,12-14H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.237 kcal/mol

Physical Properties
Molecular Weight: 325.456 g/mol	logS: -4.33185	SlogP: 3.78394	Reactive groups: 0

Topological Properties
Globularity: 0.0580705	Sterimol/B1: 2.1351	Sterimol/B2: 2.7451	Sterimol/B3: 3.65971
Sterimol/B4: 10.742	Sterimol/L: 14.9604

Surface and Volume Properties
Accessible surface: 591.891	Positive charged surface: 415.787	Negative charged surface: 170.7	Volume: 339.25
Hydrophobic surface: 506.981	Hydrophilic surface: 84.91

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

MMs03228243
PUBCHEM-ZINC05250209