MMsINC Database Search


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MMsINC code: MMs00567012

Type: Ionized
Formula: C₁₉H₂₄N₅O+

SMILES:

O1CC[NH+](CC1)Cc1nc2cc(NCc3ncccc3)ccc2n1C

InChI:

InChI=1/C19H23N5O/c1-23-18-6-5-15(21-13-16-4-2-3-7-20-16)12-17(18)22-19(23)14-24-8-10-25-11-9-24/h2-7,12,21H,8-11,13-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6403 kcal/mol

Physical Properties
Molecular Weight: 338.435 g/mol	logS: -2.12809	SlogP: 1.8875	Reactive groups: 0

Topological Properties
Globularity: 0.0318824	Sterimol/B1: 2.07807	Sterimol/B2: 3.61896	Sterimol/B3: 3.69133
Sterimol/B4: 8.74583	Sterimol/L: 18.0479

Surface and Volume Properties
Accessible surface: 634.011	Positive charged surface: 501.182	Negative charged surface: 132.829	Volume: 341.375
Hydrophobic surface: 570.685	Hydrophilic surface: 63.326

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:

MMs00567011
CHEMBLOCK-ZINC04629492