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MMsINC code: MMs01036811

Type: Ionized
Formula: C₁₉H₂₅N₄O+

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCC[NH+]1CCCCC1C

InChI:

InChI=1/C19H24N4O/c1-14-7-4-5-10-22(14)11-6-12-23-13-20-17-15-8-2-3-9-16(15)21-18(17)19(23)24/h2-3,8-9,13-14,21H,4-7,10-12H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2316 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -3.58119	SlogP: 2.1309	Reactive groups: 0

Topological Properties
Globularity: 0.0505717	Sterimol/B1: 2.19585	Sterimol/B2: 3.29765	Sterimol/B3: 3.96792
Sterimol/B4: 6.79556	Sterimol/L: 18.4976

Surface and Volume Properties
Accessible surface: 599.271	Positive charged surface: 427.613	Negative charged surface: 166.365	Volume: 333.25
Hydrophobic surface: 467.866	Hydrophilic surface: 131.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01036810
CHEMDIV-ZINC06809301