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MMsINC code: MMs00853945

Type: Ionized
Formula: C₁₈H₂₄N₅O₂+

SMILES:

O=C1NC(=O)N(c2ncn(c12)CC[NH+](CC)CC)Cc1ccccc1

InChI:

InChI=1/C18H23N5O2/c1-3-21(4-2)10-11-22-13-19-16-15(22)17(24)20-18(25)23(16)12-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3,(H,20,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.33478 kcal/mol

Physical Properties
Molecular Weight: 342.423 g/mol	logS: -3.09014	SlogP: 1.2106	Reactive groups: 0

Topological Properties
Globularity: 0.0901293	Sterimol/B1: 3.40225	Sterimol/B2: 3.73153	Sterimol/B3: 4.6059
Sterimol/B4: 6.38725	Sterimol/L: 16.0075

Surface and Volume Properties
Accessible surface: 603.294	Positive charged surface: 427.347	Negative charged surface: 175.947	Volume: 342.125
Hydrophobic surface: 431.048	Hydrophilic surface: 172.246

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00853944
CHEMDIV-ZINC00485750