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MMsINC code: MMs00265849

Type: Ionized
Formula: C₁₆H₂₅N₆O₃+

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)N)C[NH+]1CCCCC1C)C

InChI:

InChI=1/C16H24N6O3/c1-10-6-4-5-7-21(10)9-12-18-14-13(22(12)8-11(17)23)15(24)20(3)16(25)19(14)2/h10H,4-9H2,1-3H3,(H2,17,23)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-22.3988 kcal/mol

Physical Properties
Molecular Weight: 349.415 g/mol	logS: -1.72713	SlogP: -0.4997	Reactive groups: 0

Topological Properties
Globularity: 0.0812811	Sterimol/B1: 3.22207	Sterimol/B2: 3.81198	Sterimol/B3: 3.98435
Sterimol/B4: 7.34728	Sterimol/L: 15.2004

Surface and Volume Properties
Accessible surface: 575.745	Positive charged surface: 464.492	Negative charged surface: 111.253	Volume: 331
Hydrophobic surface: 385.8	Hydrophilic surface: 189.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00265848
ASINEX-ZINC02227418