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MMsINC code: MMs03470619

Type: Ionized
Formula: C₁₆H₁₉N₄O+

SMILES:

O=C1N=C(Nc2c1[nH]c1c2cccc1)C[NH+]1CCCCC1

InChI:

InChI=1/C16H18N4O/c21-16-15-14(11-6-2-3-7-12(11)17-15)18-13(19-16)10-20-8-4-1-5-9-20/h2-3,6-7,17H,1,4-5,8-10H2,(H,18,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2654 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -3.26192	SlogP: 1.2009	Reactive groups: 0

Topological Properties
Globularity: 0.0578672	Sterimol/B1: 2.5854	Sterimol/B2: 3.58129	Sterimol/B3: 4.02484
Sterimol/B4: 6.22445	Sterimol/L: 16.3185

Surface and Volume Properties
Accessible surface: 526.12	Positive charged surface: 361.611	Negative charged surface: 158.769	Volume: 274.75
Hydrophobic surface: 398.57	Hydrophilic surface: 127.55

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

MMs03470618
PUBCHEM-ZINC05974927