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MMsINC code: MMs01283720

Type: Ionized
Formula: C₁₈H₂₄N₃O+

SMILES:

O=C(Nc1ccc(cc1)C)NCC([NH+](C)C)c1ccccc1

InChI:

InChI=1/C18H23N3O/c1-14-9-11-16(12-10-14)20-18(22)19-13-17(21(2)3)15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3,(H2,19,20,22)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8607 kcal/mol

Physical Properties
Molecular Weight: 298.41 g/mol	logS: -3.54351	SlogP: 2.09782	Reactive groups: 0

Topological Properties
Globularity: 0.0588441	Sterimol/B1: 3.66128	Sterimol/B2: 3.78493	Sterimol/B3: 3.88106
Sterimol/B4: 5.00329	Sterimol/L: 18.5594

Surface and Volume Properties
Accessible surface: 580.022	Positive charged surface: 412.515	Negative charged surface: 167.507	Volume: 318.625
Hydrophobic surface: 493.856	Hydrophilic surface: 86.166

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01283719
ENAMINE-ZINC02663402