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MMsINC code: MMs02377149

Type: Ionized
Formula: C₁₇H₂₆N₃O+

SMILES:

O(C)c1c2c(ccc1)c(ncc2)NCCC[NH+](CC)CC

InChI:

InChI=1/C17H25N3O/c1-4-20(5-2)13-7-11-18-17-15-8-6-9-16(21-3)14(15)10-12-19-17/h6,8-10,12H,4-5,7,11,13H2,1-3H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7198 kcal/mol

Physical Properties
Molecular Weight: 288.415 g/mol	logS: -2.89241	SlogP: 1.9701	Reactive groups: 0

Topological Properties
Globularity: 0.0377789	Sterimol/B1: 2.16598	Sterimol/B2: 3.84622	Sterimol/B3: 5.14129
Sterimol/B4: 5.93558	Sterimol/L: 18.1221

Surface and Volume Properties
Accessible surface: 597.646	Positive charged surface: 466.72	Negative charged surface: 120.138	Volume: 313.125
Hydrophobic surface: 507.49	Hydrophilic surface: 90.156

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

search links for this molecule:

Parent related molecule:

MMs02377148
NCID-ZINC01873631