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MMsINC code: MMs01051285

Type: Ionized
Formula: C₁₇H₂₆N₃O₂+

SMILES:

O=C1N(Cc2c1cccc2)C(C(=O)NCC[NH+](CC)CC)C

InChI:

InChI=1/C17H25N3O2/c1-4-19(5-2)11-10-18-16(21)13(3)20-12-14-8-6-7-9-15(14)17(20)22/h6-9,13H,4-5,10-12H2,1-3H3,(H,18,21)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8133 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -2.57512	SlogP: 0.3382	Reactive groups: 0

Topological Properties
Globularity: 0.111716	Sterimol/B1: 2.46417	Sterimol/B2: 4.12185	Sterimol/B3: 5.39152
Sterimol/B4: 6.4085	Sterimol/L: 16.5846

Surface and Volume Properties
Accessible surface: 593.226	Positive charged surface: 419.082	Negative charged surface: 174.144	Volume: 318.75
Hydrophobic surface: 461.59	Hydrophilic surface: 131.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01051284
CHEMDIV-ZINC06876003