MMsINC Database Search


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MMsINC code: MMs00402289

Type: Ionized
Formula: C₁₈H₂₅N₄O₃+

SMILES:

O(C)c1cc2c(ncc(NC(=O)NCC[NH+]3CCCCC3)c2O)cc1

InChI:

InChI=1/C18H24N4O3/c1-25-13-5-6-15-14(11-13)17(23)16(12-20-15)21-18(24)19-7-10-22-8-3-2-4-9-22/h5-6,11-12H,2-4,7-10H2,1H3,(H,20,23)(H2,19,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6256 kcal/mol

Physical Properties
Molecular Weight: 345.423 g/mol	logS: -2.33281	SlogP: 1.1393	Reactive groups: 0

Topological Properties
Globularity: 0.0226532	Sterimol/B1: 2.71149	Sterimol/B2: 3.93388	Sterimol/B3: 4.01034
Sterimol/B4: 4.31728	Sterimol/L: 21.335

Surface and Volume Properties
Accessible surface: 632.172	Positive charged surface: 499.769	Negative charged surface: 126.764	Volume: 337.875
Hydrophobic surface: 484.816	Hydrophilic surface: 147.356

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00402288
ASINEX-ZINC04907751