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MMsINC code: MMs00841958

Type: Ionized
Formula: C₁₅H₂₅N₆O₂+

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCC[NH+]1CCN(CC1)C)C

InChI:

InChI=1/C15H24N6O2/c1-17-7-9-20(10-8-17)5-4-6-21-11-16-13-12(21)14(22)19(3)15(23)18(13)2/h11H,4-10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.00476 kcal/mol

Physical Properties
Molecular Weight: 321.405 g/mol	logS: -0.81033	SlogP: -0.9883	Reactive groups: 0

Topological Properties
Globularity: 0.0814568	Sterimol/B1: 2.32981	Sterimol/B2: 3.83171	Sterimol/B3: 5.0601
Sterimol/B4: 6.23068	Sterimol/L: 17.2373

Surface and Volume Properties
Accessible surface: 588.926	Positive charged surface: 524.305	Negative charged surface: 64.6207	Volume: 318
Hydrophobic surface: 472.822	Hydrophilic surface: 116.104

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:

MMs00841957
CHEMDIV-ZINC00216573