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MMsINC code: MMs00832892

Type: Neutral
Formula: C₂₁H₂₉N₃O

SMILES:

O=C(Nc1c2c(nc(CC)c1C)cccc2)CN1CC(CC(C1)C)C

InChI:

InChI=1/C21H29N3O/c1-5-18-16(4)21(17-8-6-7-9-19(17)22-18)23-20(25)13-24-11-14(2)10-15(3)12-24/h6-9,14-15H,5,10-13H2,1-4H3,(H,22,23,25)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.599 kcal/mol

Physical Properties
Molecular Weight: 339.483 g/mol	logS: -3.90672	SlogP: 4.02199	Reactive groups: 0

Topological Properties
Globularity: 0.0979683	Sterimol/B1: 2.48049	Sterimol/B2: 3.36493	Sterimol/B3: 4.78112
Sterimol/B4: 9.32136	Sterimol/L: 16.0467

Surface and Volume Properties
Accessible surface: 624.416	Positive charged surface: 443.719	Negative charged surface: 175.55	Volume: 356.5
Hydrophobic surface: 526.396	Hydrophilic surface: 98.02

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

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

MMs00832893
CHEMDIV-ZINC00104396