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MMsINC code: MMs03287713

Type: Ionized
Formula: C₁₄H₂₅N₆O₂+

SMILES:

OC(Cn1c2ncnc(N)c2nc1)C[NH+](CCCC)CCO

InChI:

InChI=1/C14H24N6O2/c1-2-3-4-19(5-6-21)7-11(22)8-20-10-18-12-13(15)16-9-17-14(12)20/h9-11,21-22H,2-8H2,1H3,(H2,15,16,17)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2372 kcal/mol

Physical Properties
Molecular Weight: 309.394 g/mol	logS: -1.91071	SlogP: -1.2869	Reactive groups: 0

Topological Properties
Globularity: 0.0944568	Sterimol/B1: 2.48158	Sterimol/B2: 3.57481	Sterimol/B3: 4.57455
Sterimol/B4: 6.48438	Sterimol/L: 17.5112

Surface and Volume Properties
Accessible surface: 575.468	Positive charged surface: 486.117	Negative charged surface: 89.3512	Volume: 305.25
Hydrophobic surface: 339.127	Hydrophilic surface: 236.341

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs03287712
PUBCHEM-ZINC05499211