MMsINC Database Search


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MMsINC code: MMs00090944

Type: Ionized
Formula: C₁₉H₂₂N₅O+

SMILES:

O(C)c1ccc(Nc2nc(nc3c2cccc3)N2CC[NH2+]CC2)cc1

InChI:

InChI=1/C19H21N5O/c1-25-15-8-6-14(7-9-15)21-18-16-4-2-3-5-17(16)22-19(23-18)24-12-10-20-11-13-24/h2-9,20H,10-13H2,1H3,(H,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7737 kcal/mol

Physical Properties
Molecular Weight: 336.419 g/mol	logS: -4.53692	SlogP: 1.7654	Reactive groups: 0

Topological Properties
Globularity: 0.0542025	Sterimol/B1: 2.53591	Sterimol/B2: 4.19764	Sterimol/B3: 4.36019
Sterimol/B4: 9.37306	Sterimol/L: 14.8506

Surface and Volume Properties
Accessible surface: 609.429	Positive charged surface: 461.276	Negative charged surface: 142.489	Volume: 335
Hydrophobic surface: 489.54	Hydrophilic surface: 119.889

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:

MMs00090943
ASINEX-ZINC00199215