MMsINC Database Search


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MMsINC code: MMs02614369

Type: Ionized
Formula: C₁₇H₂₄N₅O+

SMILES:

O1CC[NH+](CC1)CCCNc1nc(nc(c1)-c1ncccc1)C

InChI:

InChI=1/C17H23N5O/c1-14-20-16(15-5-2-3-6-18-15)13-17(21-14)19-7-4-8-22-9-11-23-12-10-22/h2-3,5-6,13H,4,7-12H2,1H3,(H,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3591 kcal/mol

Physical Properties
Molecular Weight: 314.413 g/mol	logS: -1.86034	SlogP: 0.56412	Reactive groups: 0

Topological Properties
Globularity: 0.0223131	Sterimol/B1: 2.18765	Sterimol/B2: 2.87094	Sterimol/B3: 3.58998
Sterimol/B4: 9.55515	Sterimol/L: 18.353

Surface and Volume Properties
Accessible surface: 616.441	Positive charged surface: 489.446	Negative charged surface: 126.995	Volume: 321.75
Hydrophobic surface: 498.76	Hydrophilic surface: 117.681

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02614368
PEAKDALE-ZINC01738252