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MMsINC code: MMs01072021

Type: Ionized
Formula: C₂₁H₃₂N₃O+

SMILES:

O=C(NCCC[NH+](C)C1CCCCC1)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C21H31N3O/c1-15-16(2)23-20-11-10-17(14-19(15)20)21(25)22-12-7-13-24(3)18-8-5-4-6-9-18/h10-11,14,18,23H,4-9,12-13H2,1-3H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4604 kcal/mol

Physical Properties
Molecular Weight: 342.507 g/mol	logS: -3.84118	SlogP: 2.75204	Reactive groups: 0

Topological Properties
Globularity: 0.0331668	Sterimol/B1: 1.98104	Sterimol/B2: 3.69064	Sterimol/B3: 4.24488
Sterimol/B4: 6.98723	Sterimol/L: 21.6461

Surface and Volume Properties
Accessible surface: 677.511	Positive charged surface: 508.011	Negative charged surface: 165.214	Volume: 371.375
Hydrophobic surface: 572.726	Hydrophilic surface: 104.785

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01072020
CHEMDIV-ZINC07007404