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MMsINC code: MMs01942728

Type: Ionized
Formula: C₁₈H₂₆N₃O₂+

SMILES:

O(C)c1cc2c([nH]c(C(=O)NCC3[NH+](CCC3)CC)c2C)cc1

InChI:

InChI=1/C18H25N3O2/c1-4-21-9-5-6-13(21)11-19-18(22)17-12(2)15-10-14(23-3)7-8-16(15)20-17/h7-8,10,13,20H,4-6,9,11H2,1-3H3,(H,19,22)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6655 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -2.93777	SlogP: 1.28192	Reactive groups: 0

Topological Properties
Globularity: 0.0400317	Sterimol/B1: 2.61137	Sterimol/B2: 2.95223	Sterimol/B3: 4.58407
Sterimol/B4: 6.19278	Sterimol/L: 19.5465

Surface and Volume Properties
Accessible surface: 606.343	Positive charged surface: 448.353	Negative charged surface: 152.746	Volume: 328.5
Hydrophobic surface: 504.209	Hydrophilic surface: 102.134

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01942727
IBS-ZINC05347833