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MMsINC code: MMs01715051

Type: Ionized
Formula: C₁₆H₂₇N₄O+

SMILES:

O=C(NCCC[NH+](C)C)c1cccnc1NC1CCCC1

InChI:

InChI=1/C16H26N4O/c1-20(2)12-6-11-18-16(21)14-9-5-10-17-15(14)19-13-7-3-4-8-13/h5,9-10,13H,3-4,6-8,11-12H2,1-2H3,(H,17,19)(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5541 kcal/mol

Physical Properties
Molecular Weight: 291.419 g/mol	logS: -1.41178	SlogP: 0.7005	Reactive groups: 0

Topological Properties
Globularity: 0.0420044	Sterimol/B1: 3.23175	Sterimol/B2: 3.79576	Sterimol/B3: 5.72595
Sterimol/B4: 5.73128	Sterimol/L: 16.5666

Surface and Volume Properties
Accessible surface: 598.44	Positive charged surface: 503.909	Negative charged surface: 94.5308	Volume: 309.625
Hydrophobic surface: 491.511	Hydrophilic surface: 106.929

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

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Parent related molecule:

MMs01715050
ENAMINE-ZINC06941145