MMsINC Database Search


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MMsINC code: MMs00839079

Type: Ionized
Formula: C₁₇H₂₃N₄O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)CN1N=C(c2c(cccc2)C1=O)C

InChI:

InChI=1/C17H22N4O3/c1-13-14-4-2-3-5-15(14)17(23)21(19-13)12-16(22)18-6-7-20-8-10-24-11-9-20/h2-5H,6-12H2,1H3,(H,18,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.212 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -2.43037	SlogP: -1.1023	Reactive groups: 0

Topological Properties
Globularity: 0.0726367	Sterimol/B1: 2.45391	Sterimol/B2: 3.25542	Sterimol/B3: 4.98248
Sterimol/B4: 7.72497	Sterimol/L: 17.5229

Surface and Volume Properties
Accessible surface: 597.794	Positive charged surface: 446.607	Negative charged surface: 151.188	Volume: 321.625
Hydrophobic surface: 474.602	Hydrophilic surface: 123.192

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:

MMs00839078
CHEMDIV-ZINC00204016