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MMsINC code: MMs01868058

Type: Ionized
Formula: C₁₉H₂₄N₅O+

SMILES:

O1CC[NH+](CC1)CCNC=1n2ncc(c2N=C(C=1)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.881 kcal/mol

Physical Properties
Molecular Weight: 338.435 g/mol	logS: -3.62366	SlogP: 0.9592	Reactive groups: 0

Topological Properties
Globularity: 0.0216439	Sterimol/B1: 1.98596	Sterimol/B2: 2.41303	Sterimol/B3: 3.97498
Sterimol/B4: 8.2107	Sterimol/L: 19.7781

Surface and Volume Properties
Accessible surface: 632.669	Positive charged surface: 466.304	Negative charged surface: 166.365	Volume: 342.25
Hydrophobic surface: 553.173	Hydrophilic surface: 79.496

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:

MMs01868057
IBS-ZINC02449710