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MMsINC code: MMs02899292

Type: Ionized
Formula: C₁₆H₂₅N₄O+

SMILES:

OCCCCNc1nc(nc2c1cccc2)CC[NH+](C)C

InChI:

InChI=1/C16H24N4O/c1-20(2)11-9-15-18-14-8-4-3-7-13(14)16(19-15)17-10-5-6-12-21/h3-4,7-8,21H,5-6,9-12H2,1-2H3,(H,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2717 kcal/mol

Physical Properties
Molecular Weight: 289.403 g/mol	logS: -2.18349	SlogP: 0.50117	Reactive groups: 0

Topological Properties
Globularity: 0.048904	Sterimol/B1: 2.41118	Sterimol/B2: 3.08217	Sterimol/B3: 4.70854
Sterimol/B4: 9.51359	Sterimol/L: 15.6339

Surface and Volume Properties
Accessible surface: 599.117	Positive charged surface: 479.421	Negative charged surface: 114.335	Volume: 305.25
Hydrophobic surface: 450.14	Hydrophilic surface: 148.977

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:

MMs02899291
PUBCHEM-ZINC02548514