MMsINC Database Search


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MMsINC code: MMs02440034

Type: Neutral
Formula: C₂₁H₂₇N

SMILES:

N#CC(CC12C\C(\CCC1CCCC2)=C/c1ccccc1)C

InChI:

InChI=1/C21H27N/c1-17(16-22)14-21-12-6-5-9-20(21)11-10-19(15-21)13-18-7-3-2-4-8-18/h2-4,7-8,13,17,20H,5-6,9-12,14-15H2,1H3/b19-13+/t17-,20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.855 kcal/mol

Physical Properties
Molecular Weight: 293.454 g/mol	logS: -6.76877	SlogP: 5.98028	Reactive groups: 0

Topological Properties
Globularity: 0.126643	Sterimol/B1: 2.32698	Sterimol/B2: 2.47321	Sterimol/B3: 4.91747
Sterimol/B4: 7.57344	Sterimol/L: 14.6935

Surface and Volume Properties
Accessible surface: 529.075	Positive charged surface: 346.599	Negative charged surface: 182.476	Volume: 322.125
Hydrophobic surface: 465.951	Hydrophilic surface: 63.124

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.