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MMsINC code: MMs03470625

Type: Ionized
Formula: C₂₀H₂₁N₆O+

SMILES:

O=C1N=C(Nc2c1[nH]c1c2cccc1)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C20H20N6O/c27-20-19-18(14-5-1-2-6-15(14)22-19)23-16(24-20)13-25-9-11-26(12-10-25)17-7-3-4-8-21-17/h1-8,22H,9-13H2,(H,23,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7374 kcal/mol

Physical Properties
Molecular Weight: 361.429 g/mol	logS: -3.43148	SlogP: 0.9322	Reactive groups: 0

Topological Properties
Globularity: 0.0731578	Sterimol/B1: 2.37713	Sterimol/B2: 2.59294	Sterimol/B3: 5.36018
Sterimol/B4: 5.5604	Sterimol/L: 19.9839

Surface and Volume Properties
Accessible surface: 628.449	Positive charged surface: 434.316	Negative charged surface: 188.819	Volume: 347.625
Hydrophobic surface: 474.318	Hydrophilic surface: 154.131

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03470624
PUBCHEM-ZINC05974934