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MMsINC code: MMs01059973

Type: Ionized
Formula: C₂₁H₃₂N₃O+

SMILES:

O=C(NCC[NH+]1CCCCC1C)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0302 kcal/mol

Physical Properties
Molecular Weight: 342.507 g/mol	logS: -3.47085	SlogP: 2.73154	Reactive groups: 0

Topological Properties
Globularity: 0.0336061	Sterimol/B1: 2.06736	Sterimol/B2: 2.39264	Sterimol/B3: 4.90589
Sterimol/B4: 7.24092	Sterimol/L: 19.1964

Surface and Volume Properties
Accessible surface: 655.003	Positive charged surface: 478.549	Negative charged surface: 171.568	Volume: 372
Hydrophobic surface: 554.82	Hydrophilic surface: 100.183

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

MMs01059972
CHEMDIV-ZINC06912775