MMsINC Database Search


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MMsINC code: MMs00087147

Type: Ionized
Formula: C₁₅H₂₂N₃+

SMILES:

[NH+]1(CCCCC1)CCn1c2c(nc1C)cccc2

InChI:

InChI=1/C15H21N3/c1-13-16-14-7-3-4-8-15(14)18(13)12-11-17-9-5-2-6-10-17/h3-4,7-8H,2,5-6,9-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.245 kcal/mol

Physical Properties
Molecular Weight: 244.362 g/mol	logS: -2.31853	SlogP: 1.67992	Reactive groups: 0

Topological Properties
Globularity: 0.0652665	Sterimol/B1: 2.25468	Sterimol/B2: 3.17836	Sterimol/B3: 3.59671
Sterimol/B4: 8.00726	Sterimol/L: 14.7914

Surface and Volume Properties
Accessible surface: 499.276	Positive charged surface: 361.142	Negative charged surface: 138.134	Volume: 265.25
Hydrophobic surface: 451.988	Hydrophilic surface: 47.288

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

MMs00087145
ASINEX-ZINC00183744