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MMsINC code: MMs00871642

Type: Ionized
Formula: C₁₈H₂₄N₅O₂+

SMILES:

O=C(NCCC[NH2+]CCCNC(=O)c1ccncc1)c1ccncc1

InChI:

InChI=1/C18H23N5O2/c24-17(15-3-11-20-12-4-15)22-9-1-7-19-8-2-10-23-18(25)16-5-13-21-14-6-16/h3-6,11-14,19H,1-2,7-10H2,(H,22,24)(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0432 kcal/mol

Physical Properties
Molecular Weight: 342.423 g/mol	logS: -1.10129	SlogP: -0.02	Reactive groups: 0

Topological Properties
Globularity: 0.0449383	Sterimol/B1: 2.53774	Sterimol/B2: 2.97442	Sterimol/B3: 5.13246
Sterimol/B4: 5.7802	Sterimol/L: 20.8701

Surface and Volume Properties
Accessible surface: 669.786	Positive charged surface: 519.276	Negative charged surface: 150.51	Volume: 347.25
Hydrophobic surface: 506.1	Hydrophilic surface: 163.686

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00871641
CHEMDIV-ZINC02200369