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MMsINC code: MMs00347958

Type: Ionized
Formula: C₁₉H₂₃N₆O+

SMILES:

O=C(N1N=CCC1c1ccccc1)C[NH+]1CCN(CC1)c1ncccn1

InChI:

InChI=1/C19H22N6O/c26-18(25-17(7-10-22-25)16-5-2-1-3-6-16)15-23-11-13-24(14-12-23)19-20-8-4-9-21-19/h1-6,8-10,17H,7,11-15H2/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2223 kcal/mol

Physical Properties
Molecular Weight: 351.434 g/mol	logS: -2.94371	SlogP: 0.2364	Reactive groups: 0

Topological Properties
Globularity: 0.0802805	Sterimol/B1: 2.43814	Sterimol/B2: 3.81021	Sterimol/B3: 4.07074
Sterimol/B4: 7.83691	Sterimol/L: 18.2829

Surface and Volume Properties
Accessible surface: 631.591	Positive charged surface: 492.235	Negative charged surface: 139.356	Volume: 349.625
Hydrophobic surface: 524.539	Hydrophilic surface: 107.052

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00347957
ASINEX-ZINC04520103