MMsINC Database Search


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MMsINC code: MMs00272520

Type: Neutral
Formula: C₁₅H₂₁N₂+

SMILES:

[NH2+](CC1(CCCC1)c1ccccc1)CCC#N

InChI:

InChI=1/C15H20N2/c16-11-6-12-17-13-15(9-4-5-10-15)14-7-2-1-3-8-14/h1-3,7-8,17H,4-6,9-10,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6052 kcal/mol

Physical Properties
Molecular Weight: 229.347 g/mol	logS: -2.75369	SlogP: 1.97548	Reactive groups: 0

Topological Properties
Globularity: 0.227548	Sterimol/B1: 2.5546	Sterimol/B2: 3.59509	Sterimol/B3: 3.85214
Sterimol/B4: 7.88236	Sterimol/L: 13.6582

Surface and Volume Properties
Accessible surface: 487.157	Positive charged surface: 342.51	Negative charged surface: 144.647	Volume: 257.625
Hydrophobic surface: 389.43	Hydrophilic surface: 97.727

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

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Ions/Tautomers related molecules

MMs00272521
ASINEX-ZINC02477224