MMsINC Database Search


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MMsINC code: MMs00874179

Type: Ionized
Formula: C₁₇H₂₈N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CCOCC)C[NH+]1CCCCC1)C

InChI:

InChI=1/C17H27N5O3/c1-4-25-11-10-22-13(12-21-8-6-5-7-9-21)18-15-14(22)16(23)20(3)17(24)19(15)2/h4-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.0001 kcal/mol

Physical Properties
Molecular Weight: 350.443 g/mol	logS: -1.59121	SlogP: 0.663	Reactive groups: 0

Topological Properties
Globularity: 0.101152	Sterimol/B1: 2.315	Sterimol/B2: 3.47459	Sterimol/B3: 3.80552
Sterimol/B4: 12.6677	Sterimol/L: 14.9086

Surface and Volume Properties
Accessible surface: 635.894	Positive charged surface: 534.599	Negative charged surface: 101.296	Volume: 347.25
Hydrophobic surface: 504.737	Hydrophilic surface: 131.157

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00874178
CHEMDIV-ZINC02345261