MMsINC Database Search


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MMsINC code: MMs00330752

Type: Neutral
Formula: C₁₅H₂₁N₃

SMILES:

n1c2c(n(C(C)C)c1CN1CCCC1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5562 kcal/mol

Physical Properties
Molecular Weight: 243.354 g/mol	logS: -2.60866	SlogP: 3.5749	Reactive groups: 0

Topological Properties
Globularity: 0.143517	Sterimol/B1: 2.48831	Sterimol/B2: 2.52602	Sterimol/B3: 5.27205
Sterimol/B4: 7.37455	Sterimol/L: 13.6141

Surface and Volume Properties
Accessible surface: 473.499	Positive charged surface: 325.483	Negative charged surface: 148.016	Volume: 260.125
Hydrophobic surface: 402.24	Hydrophilic surface: 71.259

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

MMs00330754
ASINEX-ZINC04386068