MMsINC Database Search


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MMsINC code: MMs01681460

Type: Ionized
Formula: C₁₃H₂₂N₄O+2

SMILES:

O=C(NC)C[NH+]1CCN(CC1)c1[n+](cccc1)C

InChI:

InChI=1/C13H20N4O/c1-14-12(18)11-16-7-9-17(10-8-16)13-5-3-4-6-15(13)2/h3-6H,7-11H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.173 kcal/mol

Physical Properties
Molecular Weight: 250.346 g/mol	logS: -0.42994	SlogP: -1.6788	Reactive groups: 0

Topological Properties
Globularity: 0.0835636	Sterimol/B1: 2.51781	Sterimol/B2: 3.85477	Sterimol/B3: 4.41789
Sterimol/B4: 4.77574	Sterimol/L: 16.6445

Surface and Volume Properties
Accessible surface: 502.105	Positive charged surface: 427.968	Negative charged surface: 74.1369	Volume: 263.5
Hydrophobic surface: 381.471	Hydrophilic surface: 120.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Parent related molecule:

MMs01681459
ENAMINE-ZINC06590291