MMsINC Database Search


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MMsINC code: MMs03536750

Type: Neutral
Formula: C₁₃H₂₃N₆O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)C)NCCCCCCN)C

InChI:

InChI=1/C13H22N6O2/c1-18-9-10(19(2)13(21)17-11(9)20)16-12(18)15-8-6-4-3-5-7-14/h3-8,14H2,1-2H3,(H2,15,16,17,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-26.5287 kcal/mol

Physical Properties
Molecular Weight: 295.367 g/mol	logS: -1.66657	SlogP: 0.429	Reactive groups: 0

Topological Properties
Globularity: 0.0139995	Sterimol/B1: 2.059	Sterimol/B2: 2.41955	Sterimol/B3: 2.57061
Sterimol/B4: 7.88769	Sterimol/L: 18.7281

Surface and Volume Properties
Accessible surface: 574.711	Positive charged surface: 479.801	Negative charged surface: 94.9099	Volume: 286.5
Hydrophobic surface: 322.061	Hydrophilic surface: 252.65

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 4
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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Ions/Tautomers related molecules

MMs03536751
PUBCHEM-ZINC06090775