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MMsINC code: MMs00871649

Type: Ionized
Formula: C₁₈H₂₄N₅O₂+

SMILES:

O=C(NCCC[NH2+]CCCNC(=O)c1cccnc1)c1cccnc1

InChI:

InChI=1/C18H23N5O2/c24-17(15-5-1-7-20-13-15)22-11-3-9-19-10-4-12-23-18(25)16-6-2-8-21-14-16/h1-2,5-8,13-14,19H,3-4,9-12H2,(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)=42.4488 kcal/mol

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

Topological Properties
Globularity: 0.0100657	Sterimol/B1: 2.34768	Sterimol/B2: 3.19316	Sterimol/B3: 3.54477
Sterimol/B4: 4.34557	Sterimol/L: 24.1623

Surface and Volume Properties
Accessible surface: 679.838	Positive charged surface: 510.356	Negative charged surface: 169.482	Volume: 344.375
Hydrophobic surface: 515.265	Hydrophilic surface: 164.573

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:

MMs00871648
CHEMDIV-ZINC02201035