MMsINC Database Search


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MMsINC code: MMs03364441

Type: Neutral
Formula: C₁₄H₂₄N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c([n+](c12)CCCCCC)NC)C

InChI:

InChI=1/C14H23N5O2/c1-5-6-7-8-9-19-10-11(16-13(19)15-2)17(3)14(21)18(4)12(10)20/h5-9H2,1-4H3,(H,15,16,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.9366 kcal/mol

Physical Properties
Molecular Weight: 294.379 g/mol	logS: -3.13678	SlogP: 1.8324	Reactive groups: 0

Topological Properties
Globularity: 0.0619929	Sterimol/B1: 2.51379	Sterimol/B2: 4.40269	Sterimol/B3: 5.01594
Sterimol/B4: 7.42126	Sterimol/L: 16.2843

Surface and Volume Properties
Accessible surface: 561.336	Positive charged surface: 481.646	Negative charged surface: 79.6905	Volume: 295
Hydrophobic surface: 425.119	Hydrophilic surface: 136.217

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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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Ions/Tautomers related molecules: no related molecules available.