MMsINC Database Search


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MMsINC code: MMs03772732

Type: Neutral
Formula: C₁₄H₂₁N₆O₄+

SMILES:

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

InChI:

InChI=1/C14H20N6O4/c1-14(2,3)17-12(23)16-8(21)6-20-7-15-10-9(20)11(22)19(5)13(24)18(10)4/h7H,6H2,1-5H3,(H2,16,17,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9747 kcal/mol

Physical Properties
Molecular Weight: 337.36 g/mol	logS: -2.04667	SlogP: -0.1653	Reactive groups: 0

Topological Properties
Globularity: 0.0709599	Sterimol/B1: 2.51483	Sterimol/B2: 4.0893	Sterimol/B3: 5.15407
Sterimol/B4: 6.06669	Sterimol/L: 16.9612

Surface and Volume Properties
Accessible surface: 581.678	Positive charged surface: 456.393	Negative charged surface: 125.284	Volume: 305.75
Hydrophobic surface: 325.029	Hydrophilic surface: 256.649

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 3
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.