MMsINC Database Search


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MMsINC code: MMs00936653

Type: Ionized
Formula: C₁₆H₂₄N₅O₅+

SMILES:

O1CC[NH+](CC1)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1CC(OCC)=O

InChI:

InChI=1/C16H23N5O5/c1-4-26-12(22)10-21-11(9-20-5-7-25-8-6-20)17-14-13(21)15(23)19(3)16(24)18(14)2/h4-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.257761 kcal/mol

Physical Properties
Molecular Weight: 366.398 g/mol	logS: -1.39407	SlogP: -0.9641	Reactive groups: 1

Topological Properties
Globularity: 0.122086	Sterimol/B1: 2.23512	Sterimol/B2: 3.90079	Sterimol/B3: 4.23289
Sterimol/B4: 11.5397	Sterimol/L: 14.2465

Surface and Volume Properties
Accessible surface: 618.198	Positive charged surface: 516.266	Negative charged surface: 101.932	Volume: 338.75
Hydrophobic surface: 463.807	Hydrophilic surface: 154.391

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00936652
CHEMDIV-ZINC04527934