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MMsINC code: MMs01799685

Type: Ionized
Formula: C₁₇H₂₆N₅O₃+

SMILES:

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

InChI:

InChI=1/C17H25N5O3/c1-11-7-5-6-8-21(11)10-13-18-15-14(22(13)9-12(2)23)16(24)20(4)17(25)19(15)3/h11H,5-10H2,1-4H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-27.7004 kcal/mol

Physical Properties
Molecular Weight: 348.427 g/mol	logS: -1.78728	SlogP: 0.604	Reactive groups: 1

Topological Properties
Globularity: 0.140045	Sterimol/B1: 2.4836	Sterimol/B2: 5.23376	Sterimol/B3: 5.73033
Sterimol/B4: 6.0114	Sterimol/L: 14.9926

Surface and Volume Properties
Accessible surface: 572.443	Positive charged surface: 463.977	Negative charged surface: 108.466	Volume: 336.5
Hydrophobic surface: 463.281	Hydrophilic surface: 109.162

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01799684
IBS-ZINC02198432