MMsINC Database Search


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MMsINC code: MMs02690052

Type: Ionized
Formula: C₁₅H₂₇N₅O+2

SMILES:

O=C(NCC[NH+](C)C)c1cccnc1N1CC[NH+](CC1)C

InChI:

InChI=1/C15H25N5O/c1-18(2)8-7-17-15(21)13-5-4-6-16-14(13)20-11-9-19(3)10-12-20/h4-6H,7-12H2,1-3H3,(H,17,21)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3218 kcal/mol

Physical Properties
Molecular Weight: 293.415 g/mol	logS: -0.40738	SlogP: -2.7094	Reactive groups: 0

Topological Properties
Globularity: 0.09422	Sterimol/B1: 2.06443	Sterimol/B2: 3.34447	Sterimol/B3: 3.82743
Sterimol/B4: 10.7006	Sterimol/L: 14.0625

Surface and Volume Properties
Accessible surface: 572.803	Positive charged surface: 525.971	Negative charged surface: 46.8319	Volume: 310.625
Hydrophobic surface: 421.845	Hydrophilic surface: 150.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs02690051
PUBCHEM-ZINC00481267