MMsINC Database Search


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MMsINC code: MMs03867318

Type: Neutral
Formula: C₁₄H₂₂N₆O₃+2

SMILES:

O=C1N(C)C(=O)N(c2[nH]c[n+](c12)CC(=O)N1CC[NH+](CC1)C)C

InChI:

InChI=1/C14H20N6O3/c1-16-4-6-19(7-5-16)10(21)8-20-9-15-12-11(20)13(22)18(3)14(23)17(12)2/h9H,4-8H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2228 kcal/mol

Physical Properties
Molecular Weight: 322.369 g/mol	logS: -0.75286	SlogP: -2.4327	Reactive groups: 0

Topological Properties
Globularity: 0.030105	Sterimol/B1: 2.68562	Sterimol/B2: 3.15927	Sterimol/B3: 3.53841
Sterimol/B4: 6.89314	Sterimol/L: 17.0712

Surface and Volume Properties
Accessible surface: 563.375	Positive charged surface: 500.094	Negative charged surface: 63.2805	Volume: 303.5
Hydrophobic surface: 358.166	Hydrophilic surface: 205.209

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.