MMsINC Database Search


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MMsINC code: MMs01084825

Type: Neutral
Formula: C₁₅H₂₂N₃+

SMILES:

[nH+]1c2c(n(C(C)C)c1N1CCCCC1)cccc2

InChI:

InChI=1/C15H21N3/c1-12(2)18-14-9-5-4-8-13(14)16-15(18)17-10-6-3-7-11-17/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.8058 kcal/mol

Physical Properties
Molecular Weight: 244.362 g/mol	logS: -3.61192	SlogP: 3.1221	Reactive groups: 0

Topological Properties
Globularity: 0.152529	Sterimol/B1: 2.37424	Sterimol/B2: 2.54508	Sterimol/B3: 4.90878
Sterimol/B4: 7.72731	Sterimol/L: 13.728

Surface and Volume Properties
Accessible surface: 480.121	Positive charged surface: 355.636	Negative charged surface: 124.486	Volume: 264.5
Hydrophobic surface: 418.51	Hydrophilic surface: 61.611

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules

MMs01084826
CHEMSTAR-ZINC03158760