MMsINC Database Search


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MMsINC code: MMs03625903

Type: Ionized
Formula: C₁₅H₂₃N₅O+2

SMILES:

O1CC[NH+](CC1)CCN1CNc2[n+](c3c([nH]2)cccc3)C1

InChI:

InChI=1/C15H21N5O/c1-2-4-14-13(3-1)17-15-16-11-19(12-20(14)15)6-5-18-7-9-21-10-8-18/h1-4H,5-12H2,(H,16,17)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.0521634 kcal/mol

Physical Properties
Molecular Weight: 289.383 g/mol	logS: -1.69511	SlogP: -0.7206	Reactive groups: 0

Topological Properties
Globularity: 0.0534944	Sterimol/B1: 3.29984	Sterimol/B2: 3.57379	Sterimol/B3: 3.98335
Sterimol/B4: 5.55318	Sterimol/L: 17.1939

Surface and Volume Properties
Accessible surface: 544.128	Positive charged surface: 449.98	Negative charged surface: 94.1473	Volume: 288.75
Hydrophobic surface: 409.11	Hydrophilic surface: 135.018

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs03625902
PUBCHEM-ZINC06231162