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MMsINC code: MMs03419934

Type: Ionized
Formula: C₁₅H₂₆N₆O₂+2

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)CC=C)NCC[NH+](CC)CC)C

InChI:

InChI=1/C15H24N6O2/c1-5-9-21-11-12(19(4)15(23)18-13(11)22)17-14(21)16-8-10-20(6-2)7-3/h5H,1,6-10H2,2-4H3,(H2,16,17,18,22,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.93721 kcal/mol

Physical Properties
Molecular Weight: 322.413 g/mol	logS: -2.19228	SlogP: -0.6092	Reactive groups: 0

Topological Properties
Globularity: 0.0893105	Sterimol/B1: 2.02078	Sterimol/B2: 4.71393	Sterimol/B3: 5.51675
Sterimol/B4: 6.98742	Sterimol/L: 14.9771

Surface and Volume Properties
Accessible surface: 594.274	Positive charged surface: 450.762	Negative charged surface: 143.512	Volume: 322.75
Hydrophobic surface: 339.362	Hydrophilic surface: 254.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 5
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:

MMs03419933
PUBCHEM-ZINC05856505