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MMsINC code: MMs01059967

Type: Ionized
Formula: C₂₁H₃₂N₃O+

SMILES:

O=C(NCC[NH+]1CCCCCC1)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9154 kcal/mol

Physical Properties
Molecular Weight: 342.507 g/mol	logS: -3.34541	SlogP: 2.73314	Reactive groups: 0

Topological Properties
Globularity: 0.0296811	Sterimol/B1: 2.33578	Sterimol/B2: 2.46798	Sterimol/B3: 4.52007
Sterimol/B4: 7.26707	Sterimol/L: 19.4462

Surface and Volume Properties
Accessible surface: 656.346	Positive charged surface: 488.468	Negative charged surface: 162.203	Volume: 374.25
Hydrophobic surface: 570.935	Hydrophilic surface: 85.411

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01059966
CHEMDIV-ZINC06912742