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MMsINC code: MMs01059864

Type: Neutral
Formula: C₂₁H₃₁N₃O

SMILES:

O=C(NCCCN1CCCCC1C)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C21H31N3O/c1-15-8-5-6-12-24(15)13-7-11-22-21(25)18-9-10-20-19(14-18)16(2)17(3)23(20)4/h9-10,14-15H,5-8,11-13H2,1-4H3,(H,22,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6762 kcal/mol

Physical Properties
Molecular Weight: 341.499 g/mol	logS: -3.3698	SlogP: 4.14864	Reactive groups: 0

Topological Properties
Globularity: 0.0233359	Sterimol/B1: 2.2259	Sterimol/B2: 2.93639	Sterimol/B3: 4.28887
Sterimol/B4: 7.11337	Sterimol/L: 20.1257

Surface and Volume Properties
Accessible surface: 662.501	Positive charged surface: 486.033	Negative charged surface: 170.928	Volume: 364.375
Hydrophobic surface: 595.226	Hydrophilic surface: 67.275

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

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

MMs01059865
CHEMDIV-ZINC06911030