MMsINC Database Search


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MMsINC code: MMs02857899

Type: Neutral
Formula: C₁₉H₂₄N₂

SMILES:

N#CC(CCCCC#N)(C1CCCCC1)c1ccccc1

InChI:

InChI=1/C19H24N2/c20-15-9-3-8-14-19(16-21,17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1,4-5,10-11,18H,2-3,6-9,12-14H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.014 kcal/mol

Physical Properties
Molecular Weight: 280.415 g/mol	logS: -5.52572	SlogP: 5.11227	Reactive groups: 0

Topological Properties
Globularity: 0.171954	Sterimol/B1: 2.82092	Sterimol/B2: 3.25382	Sterimol/B3: 5.97325
Sterimol/B4: 8.41199	Sterimol/L: 14.6813

Surface and Volume Properties
Accessible surface: 535.905	Positive charged surface: 333.068	Negative charged surface: 202.837	Volume: 304.625
Hydrophobic surface: 405.835	Hydrophilic surface: 130.07

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.