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MMsINC code: MMs01661135

Type: Ionized
Formula: C₁₈H₂₁N₄O+

SMILES:

O=C(NCC([NH+](C)C)c1ccccc1)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C18H20N4O/c1-22(2)17(13-6-4-3-5-7-13)11-19-18(23)14-8-9-15-16(10-14)21-12-20-15/h3-10,12,17H,11H2,1-2H3,(H,19,23)(H,20,21)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2679 kcal/mol

Physical Properties
Molecular Weight: 309.393 g/mol	logS: -3.59211	SlogP: 1.274	Reactive groups: 0

Topological Properties
Globularity: 0.074357	Sterimol/B1: 2.48258	Sterimol/B2: 2.82113	Sterimol/B3: 4.61784
Sterimol/B4: 6.39086	Sterimol/L: 18.241

Surface and Volume Properties
Accessible surface: 568.889	Positive charged surface: 412.149	Negative charged surface: 156.74	Volume: 317.125
Hydrophobic surface: 451.324	Hydrophilic surface: 117.565

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs01661134
ENAMINE-ZINC06314117