MMsINC Database Search


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MMsINC code: MMs00087145

Type: Neutral
Formula: C₁₅H₂₁N₃

SMILES:

n1c2c(n(CCN3CCCCC3)c1C)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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2309 kcal/mol

Physical Properties
Molecular Weight: 243.354 g/mol	logS: -2.34292	SlogP: 3.09702	Reactive groups: 0

Topological Properties
Globularity: 0.0665665	Sterimol/B1: 2.36181	Sterimol/B2: 3.09822	Sterimol/B3: 3.66152
Sterimol/B4: 7.79494	Sterimol/L: 14.8589

Surface and Volume Properties
Accessible surface: 492.739	Positive charged surface: 350.03	Negative charged surface: 142.71	Volume: 261.5
Hydrophobic surface: 464.721	Hydrophilic surface: 28.018

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

MMs00087147
ASINEX-ZINC00183744