MMsINC Database Search


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MMsINC code: MMs02440032

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)=118.886 kcal/mol

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

Topological Properties
Globularity: 0.167775	Sterimol/B1: 1.969	Sterimol/B2: 4.13606	Sterimol/B3: 4.55946
Sterimol/B4: 8.68776	Sterimol/L: 13.7869

Surface and Volume Properties
Accessible surface: 543.135	Positive charged surface: 352.638	Negative charged surface: 190.497	Volume: 319.625
Hydrophobic surface: 472.001	Hydrophilic surface: 71.134

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.