MMsINC Database Search


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MMsINC code: MMs00325289

Type: Ionized
Formula: C₁₅H₂₅N₆O₃+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCOC)N1CC[NH+](CC1)CC)C

InChI:

InChI=1/C15H24N6O3/c1-4-19-5-7-20(8-6-19)14-16-12-11(21(14)9-10-24-3)13(22)17-15(23)18(12)2/h4-10H2,1-3H3,(H,17,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9526 kcal/mol

Physical Properties
Molecular Weight: 337.404 g/mol	logS: -1.81566	SlogP: -1.1797	Reactive groups: 0

Topological Properties
Globularity: 0.101784	Sterimol/B1: 2.47973	Sterimol/B2: 3.43724	Sterimol/B3: 4.81692
Sterimol/B4: 7.46822	Sterimol/L: 16.1507

Surface and Volume Properties
Accessible surface: 569.404	Positive charged surface: 473.485	Negative charged surface: 95.9192	Volume: 324.75
Hydrophobic surface: 367.167	Hydrophilic surface: 202.237

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:

MMs00325288
ASINEX-ZINC04316546