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MMsINC code: MMs02039056

Type: Ionized
Formula: C₁₄H₂₁N₆O₃+

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)C[NH+]1CCC(CC1)C(=O)N)C

InChI:

InChI=1/C14H20N6O3/c1-18-12-10(13(22)19(2)14(18)23)16-9(17-12)7-20-5-3-8(4-6-20)11(15)21/h8H,3-7H2,1-2H3,(H2,15,21)(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-32.5106 kcal/mol

Physical Properties
Molecular Weight: 321.361 g/mol	logS: -1.06062	SlogP: -1.4019	Reactive groups: 0

Topological Properties
Globularity: 0.0662482	Sterimol/B1: 2.33097	Sterimol/B2: 2.82137	Sterimol/B3: 4.24726
Sterimol/B4: 6.75972	Sterimol/L: 16.4579

Surface and Volume Properties
Accessible surface: 562.214	Positive charged surface: 450.336	Negative charged surface: 111.879	Volume: 294.875
Hydrophobic surface: 319.873	Hydrophilic surface: 242.341

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs02039055
IFLAB-ZINC04314877