MMsINC Database Search


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MMsINC code: MMs00257585

Type: Ionized
Formula: C₁₄H₂₁N₄O₃+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1ccc(nc1)\C=N\O

InChI:

InChI=1/C14H20N4O3/c19-14(12-2-3-13(11-17-20)16-10-12)15-4-1-5-18-6-8-21-9-7-18/h2-3,10-11,20H,1,4-9H2,(H,15,19)/p+1/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3023 kcal/mol

Physical Properties
Molecular Weight: 293.347 g/mol	logS: -0.61387	SlogP: -1.0753	Reactive groups: 0

Topological Properties
Globularity: 0.0568768	Sterimol/B1: 2.49531	Sterimol/B2: 3.82263	Sterimol/B3: 4.7134
Sterimol/B4: 5.09313	Sterimol/L: 19.3759

Surface and Volume Properties
Accessible surface: 574.197	Positive charged surface: 444.262	Negative charged surface: 129.935	Volume: 284.625
Hydrophobic surface: 371.141	Hydrophilic surface: 203.056

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs00257584
ASINEX-ZINC01792525