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MMsINC code: MMs02899251

Type: Ionized
Formula: C₁₄H₂₁N₄O+

SMILES:

OCCNc1nc(nc2c1cccc2)CC[NH+](C)C

InChI:

InChI=1/C14H20N4O/c1-18(2)9-7-13-16-12-6-4-3-5-11(12)14(17-13)15-8-10-19/h3-6,19H,7-10H2,1-2H3,(H,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8279 kcal/mol

Physical Properties
Molecular Weight: 261.349 g/mol	logS: -1.77995	SlogP: -0.27903	Reactive groups: 0

Topological Properties
Globularity: 0.0657474	Sterimol/B1: 2.40046	Sterimol/B2: 4.71436	Sterimol/B3: 5.68313
Sterimol/B4: 6.65914	Sterimol/L: 13.9346

Surface and Volume Properties
Accessible surface: 536.415	Positive charged surface: 419.473	Negative charged surface: 111.373	Volume: 273.125
Hydrophobic surface: 395.324	Hydrophilic surface: 141.091

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

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Parent related molecule:

MMs02899250
PUBCHEM-ZINC02548447