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MMsINC code: MMs03290259

Type: Ionized
Formula: C₁₇H₂₄N₅O+

SMILES:

O=C(NN1CC[NH+](CC1)C)c1n(cnc1)C(C)c1ccccc1

InChI:

InChI=1/C17H23N5O/c1-14(15-6-4-3-5-7-15)22-13-18-12-16(22)17(23)19-21-10-8-20(2)9-11-21/h3-7,12-14H,8-11H2,1-2H3,(H,19,23)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5762 kcal/mol

Physical Properties
Molecular Weight: 314.413 g/mol	logS: -2.07248	SlogP: 0.063	Reactive groups: 0

Topological Properties
Globularity: 0.0922732	Sterimol/B1: 2.32747	Sterimol/B2: 3.5486	Sterimol/B3: 5.21867
Sterimol/B4: 7.09286	Sterimol/L: 15.3738

Surface and Volume Properties
Accessible surface: 587.951	Positive charged surface: 456.878	Negative charged surface: 131.072	Volume: 323
Hydrophobic surface: 472.52	Hydrophilic surface: 115.431

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03290258
PUBCHEM-ZINC05503553