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MMsINC code: MMs00932191

Type: Ionized
Formula: C₁₈H₂₇N₅O₂+2

SMILES:

O=C1NN=C(c2c1cccc2)C(=O)NCCC[NH+]1CC[NH+](CC1)CC

InChI:

InChI=1/C18H25N5O2/c1-2-22-10-12-23(13-11-22)9-5-8-19-18(25)16-14-6-3-4-7-15(14)17(24)21-20-16/h3-4,6-7H,2,5,8-13H2,1H3,(H,19,25)(H,21,24)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.03 kcal/mol

Physical Properties
Molecular Weight: 345.447 g/mol	logS: -2.78884	SlogP: -2.5563	Reactive groups: 0

Topological Properties
Globularity: 0.0688436	Sterimol/B1: 2.24471	Sterimol/B2: 4.62173	Sterimol/B3: 4.74795
Sterimol/B4: 6.8472	Sterimol/L: 19.3764

Surface and Volume Properties
Accessible surface: 643.367	Positive charged surface: 478.903	Negative charged surface: 164.464	Volume: 348.25
Hydrophobic surface: 430.867	Hydrophilic surface: 212.5

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs00932190
CHEMDIV-ZINC04193905