MMsINC Database Search


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MMsINC code: MMs03697554

Type: Ionized
Formula: C₁₅H₂₈N₆O+2

SMILES:

OC(Cn1c2ncnc([N+](C)(C)C)c2nc1)C[NH+](CC)CC

InChI:

InChI=1/C15H27N6O/c1-6-19(7-2)8-12(22)9-20-11-18-13-14(20)16-10-17-15(13)21(3,4)5/h10-12,22H,6-9H2,1-5H3/q+1/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2214 kcal/mol

Physical Properties
Molecular Weight: 308.43 g/mol	logS: -1.79962	SlogP: -0.425	Reactive groups: 0

Topological Properties
Globularity: 0.08762	Sterimol/B1: 2.08997	Sterimol/B2: 2.43713	Sterimol/B3: 5.00693
Sterimol/B4: 6.8453	Sterimol/L: 15.9837

Surface and Volume Properties
Accessible surface: 588.703	Positive charged surface: 527.82	Negative charged surface: 60.8831	Volume: 320.5
Hydrophobic surface: 421.933	Hydrophilic surface: 166.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Parent related molecule:

MMs03697553
PUBCHEM-ZINC06382465